PRODUCTS

5-METHYLHEXAN-2-ONE

5-Methylhexan-2-one is used in paints, lacquers, and varnishes, in high-solids coatings, in rubber-antioxidant manufacture.
5-Methylhexan-2-one is used as an industrial chemical intermediate, as a laboratory chemical.
5-Methylhexan-2-one (MIAK) is used as a solvent for polymers, cellulose esters, nitrocellulose, cellulose acetatebutyrate, andacrylics, and vinyl copolymers.

CAS Number: 110-12-3
EC Number: 203-737-8
Molecular Formula: C₇H₁₄O / CH3CO(CH2)2CH(CH3)2
Molecular Weight: 114.19 g/mol

SYNONYMS:
5-Methylhexan-2-one, 5-Methyl-2-hexanone, 2-Hexanone, 5-methyl-, 2-Hexanone-5-methyl, 2-Methyl-5-hexanone, 5-Methyl-2-oxohexane, Isoamyl methyl ketone, Methyl isoamyl ketone, MIAK, Isopentyl methyl ketone, Methyl isopentyl ketone, Isobutylacetone, Isobutyl acetone, Methyl isobutylacetone, 3-Methylbutyl methyl ketone, Ketone, methyl isoamyl, Methylisoamylketone, Methyl isoamyl keton, 5-Methylhexan-2-on, 5-Methyl-2-hexanon, 5-Methyl-hexan-2-one, Isopentyl-methylketon, Isoamyl-methylketon, Isobutylaceton, 5-METHYL-2-HEXANONE, 110-12-3, 5-Methylhexan-2-one, 2-Hexanone, 5-methyl-, Isoamyl methyl ketone, Methyl isoamyl ketone, Isopentyl methyl ketone, MIAK, Methyl isopentyl ketone, 2-Methyl-5-hexanone, Ketone, methyl isoamyl, DTXSID5021914, 3-Methylbutyl methyl ketone, 6O4A4A5F28, DTXCID801914, RefChem:103121, 203-737-8, Isobutylacetone, (CH3)2CHCH2CH2COCH3, MFCD00008950, 5-Methyl-2-hexanone, 99%, CAS-110-12-3, HSDB 2885, 5-Methyl-hexan-2-one, EINECS 203-737-8, UN2302, BRN 0506163, UNII-6O4A4A5F28, methylisoamyl ketone, 2-hexanone-5-methyl, methyl iso-amyl ketone, EC 203-737-8, SCHEMBL35996, 4-01-00-03329 (Beilstein Handbook Reference), CHEMBL45354, SCHEMBL127452, 5-Methylhexan-2-one [UN2302] [Flammable liquid], SCHEMBL1412934, SCHEMBL1412935, SCHEMBL5202953, SCHEMBL7541851, CHEBI:88432, METHYL-2-HEXANONE, 5-, Tox21_201346, Tox21_302906, 5-METHYL-2-HEXANONE [HSDB], LMFA12000037, AKOS000119819, MSK14787-1000B, UN 2302, NCGC00249030-01, NCGC00256572-01, NCGC00258898-01, DB-040899, I0087, NS00010079, EN300-19620, Q2152381, 5-Methylhexan-2-one [UN2302] [Flammable liquid], Methyl isoamyl ketone Solution in Acetone, 1000ug/mL, InChI=1/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H, MIAK, 5-Methylhexan-2-one, METHYL ISOAMYL KETONE, ISOAMYL METHYL KETONE, 5-methyl-hexan-2-one, 5-Methylhexan-2-on, 5-methyl-2-hexanon, 2-Hexanone,5-methyl-, -2-hexanone, Isobutylaceton, iso amyl methyl ketone, iso butyl acetone, iso butylacetone, 2-hexanone, 5-methyl-, ketone, isopentyl methyl, ketone, methyl isoamyl, 5-methyl hexan-2-one, methyl isoamyl ketone, methyl isopentyl ketone, 2-methyl-5-hexanone, 5-methyl-hexan-2-one, 5-methylhexan-2-one, MIAK, iso pentyl methyl ketone, MIAK, Isobutylacetone, Isopentyl methyl ketone, Isoamyl methyl ketone, Isopentyl methyl ketone, Methyl isoamyl ketone, Methyl isopentyl ketone, MIAK, 2-Methyl-5-Hexanone, 5-Methyl-2-hexanone, (CH3)2CHCH2CH2COCH3, 5-Methylhexan-2-one, Ketone, methyl isoamyl, UN 2302, 3-Methylbutyl methyl ketone

5-Methylhexan-2-one (C7H14O) is an organic compound and a saturated aliphatic ketone.
At room temperature, 5-Methylhexan-2-one exists as a colorless to pale yellow liquid with a characteristic pungent, mint-like or camphoraceous odor, and is moderately volatile with limited water solubility.

5-Methyl-2-hexanone was first synthesized in the early 20th century as part of systematic studies on branched-chain ketones; although no single discoverer is widely attributed, its preparation was documented by industrial chemists at BASF and DuPont in the 1920s via acid-catalyzed hydration of 5-methyl-2-hexyne followed by oxidation, or more commonly through the oxidation of 5-methyl-2-hexanol using chromic acid or catalytic dehydrogenation over copper chromite.

It finds niche applications as a specialty solvent in coatings, inks, and adhesives due to its balanced evaporation rate and solvency for cellulose esters and acrylic resins; it is also employed as a flavor and fragrance intermediate—particularly in mint- and fruit-flavored products—under regulatory approval (e.g., FEMA GRAS No. 3768).
While not abundant in nature, trace amounts have been identified in the volatile oil of certain Lamiaceae species, including Mentha spicata, and in fermented dairy products.

Industrially, 5-Methylhexan-2-one is prepared at scale via catalytic oxidation of 5-methyl-2-hexanol using air or oxygen over heterogeneous cobalt or manganese catalysts at 120–160 °C and moderate pressure, or alternatively via Friedel–Crafts acylation of isobutylene-derived intermediates followed by hydrolysis and distillation purification.
5-Methylhexan-2-one, also known as methyl isobutyl ketone (MIBK), is an organic compound classified as a ketone.

5-Methylhexan-2-one is characterized by a six-carbon chain with a ketone functional group located on the second carbon and a methyl group attached to the fifth carbon.
This structure imparts unique physical and chemical properties, including 5-Methylhexan-2-one's status as a colorless liquid with a pleasant odor, which is less dense than water but miscible with most organic solvents.

5-Methylhexan-2-one is a colorless liquid with a pleasant, fruity odor.
5-Methylhexan-2-one is a ketone.
5-methylhexan-2-one appears as a colorless liquid with a pleasant fruity odor.

5-Methylhexan-2-one is slightly soluble in water.
5-Methylhexan-2-one, also known as methyl isoamyl ketone, is an organic compoundwith the molecular formula CH3C(O)(CH2)2CH(CH3)2.
5-Methylhexan-2-one is classified as a ketone.

5-Methylhexan-2-one is a colorless, water-like liquid that is used as a solvent.
5-Methylhexan-2-one is produced via condensation of acetone and isobutyraldehyde followed by hydrogenation of the resulting alkene.
5-Methylhexan-2-one, also known as methyl isoamyl ketone or MIAK, belongs to the class of organic compounds known as ketones.

These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom).
Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
5-Methylhexan-2-one is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Thus, 5-Methylhexan-2-one is considered to be an oxygenated hydrocarbon lipid molecule.
5-Methylhexan-2-one has been detected, but not quantified, in a few different foods, such as eggs, fruits, and tea.
This could make 5-Methylhexan-2-one a potential biomarker for the consumption of these foods.

5-Methylhexan-2-one or 5-Methyl-2-hexanone (CAS: 110-12-3) is an oxygenated hydrocarbon belonging to the ketone class, defined by a carbonyl group bonded to two alkyl chains.
Its IUPAC name, 5-methylhexan-2-one, reflects a six-carbon backbone with a methyl branch at the fifth position and a ketone group at the second carbon .
The molecular structure of 5-Methylhexan-2-one exhibits significant branching, contributing to its low water solubility (logP: 1.98) and volatility (vapor pressure: 4.76 mmHg at 25°C)

5-Methylhexan-2-one’s structure has been validated through spectral data, including NMR and mass spectrometry, confirming the ketone functional group and branching pattern .
5-Methylhexan-2-one is an aliphatic ketone and an important industrial solvent.
5-Methylhexan-2-one is also commonly known as methyl isoamyl ketone (MIAK) or isopentyl methyl ketone.

5-Methylhexan-2-one's structure contains a seven-carbon aliphatic chain with a ketone functional group at carbon 2 and a methyl substituent at carbon 5.
5-Methylhexan-2-one is a clear, colorless liquid with a characteristic pleasant/fruity odor and is less dense than water.
5-Methylhexan-2-one is a saturated aliphatic ketone.

5-Methylhexan-2-one contains seven carbon atoms, fourteen hydrogen atoms and one oxygen atom.
The oxygen atom forms the carbonyl group characteristic of ketones.
5-Methylhexan-2-one's structure can be represented as: CH₃–CO–CH₂–CH₂–CH(CH₃)₂

The carbonyl group is located at carbon 2, while a methyl group is attached to carbon 5.
5-Methylhexan-2-one is a relatively low-molecular-weight organic solvent with moderate volatility, low density and limited water miscibility.
5-Methylhexan-2-one's combination of solvency, relatively high boiling point compared with smaller ketones, and favorable evaporation characteristics makes it useful in coatings and polymer-processing applications.

5-Methylhexan-2-one appears as a colorless liquid with a pleasant fruity odor.
5-Methylhexan-2-one is less dense than water.
5-Methylhexan-2-one is a ketone.

5-Methylhexan-2-one is found in animal foods.
5-Methylhexan-2-one is a volatile component in fruit pulp of papaya (Carica papaya), black tea aroma and in cooked beef and egg aroma 5-Methylhexan-2-one belongs to the family of Ketones.

These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H) .
5-Methylhexan-2-one is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs.
5-Methylhexan-2-one is soluble in water.

Store 5-Methylhexan-2-one in cool dry conditions in well sealed containers.
5-Methylhexan-2-one is incompatible with strong oxidizing agents.
5-Methylhexan-2-one belongs to the class of organic compounds known as ketones.

These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom).
Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
5-Methylhexan-2-one is a C₇ aliphatic ketone with a molecular weight of 114.19 g/mol and CAS number 110-12-3.

5-Methylhexan-2-one is a clear, colorless liquid with a pleasant fruity odor, a boiling point of approximately 144–145 °C, a melting point around −74 °C and a density of approximately 0.81 g/mL.
Its ketone carbonyl gives 5-Methylhexan-2-one useful solvent properties while the hydrocarbon portion provides compatibility with many organic materials.

5-Methylhexan-2-one's most important industrial application is as a solvent, particularly for nitrocellulose, cellulose acetate butyrate, acrylics and vinyl copolymers, as well as in paints, lacquers, varnishes and high-solids coatings.
5-Methylhexan-2-one has also been reported as an intermediate in the manufacture of rubber antioxidants and other chemicals.

USES and APPLICATIONS of 5-METHYLHEXAN-2-ONE:
5-Methylhexan-2-one is widely used in industrial applications primarily as a solvent in the formulation of paints, varnishes, and other coatings because it has a good solvency for a wide range of resins and polymers, and it evaporates at a moderate rate.
In research, 5-Methylhexan-2-one is used to study solvent effects on chemical reactions due to its ability to dissolve various organic compounds without participating in the reactions themselves.

5-Methylhexan-2-one's effectiveness in promoting polymerization reactions is particularly valuable in the development of new polymeric materials.
Moreover, 5-Methylhexan-2-one's role in phase transfer catalysis experiments provides insights into the mechanisms of reaction enhancements and the influences of solvent environments on reaction kinetics.

5-Methylhexan-2-one is also a useful medium for spectroscopic studies, including nuclear magnetic resonance (NMR) and infrared (IR) spectroscopy, where it helps in elucidating the structure and behavior of less soluble substances.
5-Methylhexan-2-one's moderate evaporation rate and solvent properties make it an ideal candidate for these applications, offering a balance between volatility and solvency.

5-Methylhexan-2-one is used as a solvent for the production of high-solids coatings, because it possesses a high solubility for alkyd resins, acrylic resins, cellulose esters, cellulose nitrate, and vinylic copolymers.
5-Methylhexan-2-one may be used to synthesize N,N′-bis(1,4-dimethylpentyl)-p-phenylenediamine (BMPPD) via reductive alkylation of p-nitroaniline in the presence of copper-based catalysts.

5-Methylhexan-2-one is used as a solvent and for making other chemicals.
Sealants and barrier materials uses of 5-Methylhexan-2-one: industrial use categories including solvent and sealant/barrier applications.
Laboratory chemical: 5-Methylhexan-2-one is commercially available as a laboratory chemical and is used in research and development applications.

Main Applications of 5-Methylhexan-2-one: Coatings, paints, lacquers, varnishes, polymers, cellulose derivatives, acrylics, vinyl copolymers, high-solids coatings and rubber-antioxidant manufacture
5-Methylhexan-2-one's principal industrial importance comes from its use as a solvent for coatings, polymers, cellulose derivatives, nitrocellulose, acrylics and vinyl copolymers, as well as an intermediate in chemical manufacturing.
5-Methylhexan-2-one is used as a solvent and for making other chemicals.

-Food Industry uses of 5-Methylhexan-2-one:
Detected in eggs, fruits, and tea, 5-Methylhexan-2-one may serve as a biomarker for dietary monitoring.
5-Methylhexan-2-one's low odor threshold (0.1 ppm) contributes to aromatic profiles in fermented beverages .

Industrial Solvents: 5-Methylhexan-2-one’s hydrophobic nature and moderate evaporation rate make it ideal for coatings, adhesives, and ink formulations, where it enhances flow properties without residue .

-Organic Synthesis uses of 5-Methylhexan-2-one:
As a methylating agent and ketone precursor, 5-Methylhexan-2-one facilitates the production of pharmaceuticals and agrochemicals.
Recent studies explore 5-Methylhexan-2-one's role in asymmetric catalysis for chiral molecule synthesis .

-Solvent for coatings uses of 5-Methylhexan-2-one:
5-Methylhexan-2-one is used as an industrial solvent in paints, lacquers and varnishes.
5-Methylhexan-2-one can dissolve or assist in dissolving various resin systems and helps produce homogeneous coating formulations.

-High-solids coatings uses of 5-Methylhexan-2-one:
5-Methylhexan-2-one is used as a solvent for the production of high-solids coatings.
High-solids coatings contain a relatively high proportion of nonvolatile material and therefore require solvents with appropriate solvency and evaporation characteristics.
5-Methylhexan-2-one can function as part of such solvent systems.

-Polymer solvent uses of 5-Methylhexan-2-one:
5-Methylhexan-2-one is used as a solvent for several polymer classes, including: Nitrocellulose, Cellulose acetate butyrate, Acrylic polymers, Vinyl copolymers.
This makes 5-Methylhexan-2-one relevant to industrial coating, resin and polymer-processing formulations.

-Paints and lacquers uses of 5-Methylhexan-2-one:
5-Methylhexan-2-one's historical and industrial uses include formulations for paints, lacquers and varnishes.
5-Methylhexan-2-one can contribute to resin dissolution, viscosity control and application properties.

-Rubber antioxidant manufacture uses of 5-Methylhexan-2-one:
5-Methylhexan-2-one has been reported as an industrial intermediate used in the manufacture of rubber antioxidants.
This gives 5-Methylhexan-2-one importance beyond its direct role as a solvent.

-Chemical intermediate uses of 5-Methylhexan-2-one:
5-Methylhexan-2-one can be used as a chemical intermediate in the production of other organic chemicals.
5-Methylhexan-2-one can also serve as a starting material for laboratory and industrial organic synthesis.

BENEFITS / FUNCTIONAL ADVANTAGES OF 5-METHYLHEXAN-2-ONE:
The term "benefits" for an industrial chemical should be understood as technical or industrial advantages, not health benefits.
5-Methylhexan-2-one offers several useful technical characteristics.
5-Methylhexan-2-one's principal advantage is its solvency for polymers and coating resins.

5-Methylhexan-2-one2s boiling point around 144–145 °C provides a relatively moderate evaporation rate.
Its low density makes 5-Methylhexan-2-one comparatively lightweight as a liquid solvent.
5-Methylhexan-2-one's pleasant fruity odor is a physical characteristic, although odor should not be interpreted as an indication of safety.

5-Methylhexan-2-one's ability to dissolve nitrocellulose, acrylics, cellulose derivatives and vinyl copolymers makes it versatile in coating formulations.
5-Methylhexan-2-one's ketone functionality provides useful polarity while its hydrocarbon portion provides compatibility with less-polar organic materials.
5-Methylhexan-2-one can therefore function as a useful component in solvent blends where both solvency and evaporation characteristics need to be controlled.

NATURAL OCCURRENCE OF 5-METHYLHEXAN-2-ONE:
5-Methylhexan-2-one is not exclusively a synthetic industrial compound.
Isopentyl methyl ketone has been reported in natural-product datasets associated with organisms such as:
Solanum lycopersicum (tomato)
Zingiber officinale (ginger)

CHARACTERISTICS OF 5-METHYLHEXAN-2-ONE:
5-Methylhexan-2-one is:
An aliphatic ketone
A neutral organic compound
A low-molecular-weight solvent
A colorless liquid
A compound with a pleasant/fruity odor
Less dense than water
Moderately volatile
A hydrogen-bond acceptor
Not a hydrogen-bond donor
Relatively flexible because of its aliphatic carbon chain
A solvent for several polymer classes

PREPARATION OF 5-METHYLHEXAN-2-ONE:
5-Methylhexan-2-one is produced by condensation of acetone with isobutyraldehyde.
This reaction may be carried out in one or two steps, in the liquid or in the gas phase.

SOLVENT PROPERTIES OF 5-METHYLHEXAN-2-ONE:
One of the most important characteristics of 5-methylhexan-2-one is its ability to act as an organic solvent.
5-Methylhexan-2-one has been reported as a solvent for:
Nitrocellulose
Cellulose acetate butyrate
Acrylic polymers
Vinyl copolymers
Other polymeric materials

5-Methylhexan-2-one is also used as a solvent in the manufacture of high-solids coatings.
5-Methylhexan-2-one's relatively moderate evaporation rate and solvency make it useful where a solvent needs to remain in a coating formulation long enough to provide adequate flow and film formation.

INDUSTRIAL IMPORTANCE OF 5-METHYLHEXAN-2-ONE:
The major industrial value of 5-methylhexan-2-one is its solvent performance.
5-Methylhexan-2-one provides a combination of:
Good organic solvency,
Moderate volatility,
Relatively high boiling point compared with lower ketones,
Low density,
Compatibility with several polymer systems, and useful evaporation characteristics.
These properties make 5-Methylhexan-2-one suitable for solvent-based coatings and polymer formulations.

MANUFACTURING OF 5-METHYLHEXAN-2-ONE:
One reported industrial manufacturing route involves condensation of acetone with isobutyraldehyde, followed by appropriate conversion of the resulting intermediate.
Another reported route is the oxidation of 5-methyl-2-hexanol.
The acetone/isobutyraldehyde route can be performed in one or two stages and in liquid or gas phase processes.

CHEMICAL CHARACTERISTICS OF 5-METHYLHEXAN-2-ONE:
5-Methylhexan-2-one belongs to the ketone functional-group family.
5-Methylhexan-2-one's most important chemical functionality is the carbonyl group (C=O).
The carbonyl carbon is electrophilic, allowing 5-Methylhexan-2-one to participate in reactions characteristic of ketones.

Important chemical characteristics include:
Aliphatic structure:
5-Methylhexan-2-one contains no aromatic ring and no carbon–carbon double bond.

Ketone functionality:
The carbonyl group determines much of its chemical reactivity and solvent behavior.

Moderate polarity:
The carbonyl oxygen gives the molecule some polarity, although the hydrocarbon portion makes the overall molecule relatively nonpolar.

Hydrogen-bond acceptor:
The carbonyl oxygen can accept hydrogen bonds.

No hydrogen-bond donor:
There are no OH or NH groups.

No formal charge:
5-Methylhexan-2-one is a neutral molecular compound.

Saturated hydrocarbon skeleton:
All carbon–carbon bonds outside the carbonyl are single bonds.

Three rotatable bonds:
The relatively flexible aliphatic structure contributes to 5-Methylhexan-2-one's solvent characteristics.

ALTERNATIVE PARENTS OF 5-METHYLHEXAN-2-ONE:
Organic oxides
Hydrocarbon derivatives

SUBSTITUENTS OF 5-METHYLHEXAN-2-ONE:
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

STEREOCHEMICAL CONSIDERATIONS OF 5-METHYLHEXAN-2-ONE:
While 5-Methylhexan-2-one lacks chiral centers, its conformational flexibility allows for multiple stable isomers.
Computational models indicate that the gauche conformation predominates due to reduced steric hindrance between the methyl and carbonyl groups

REACTIVITY AND STABILITY OF 5-METHYLHEXAN-2-ONE:
As a ketone, 5-Methylhexan-2-one undergoes typical nucleophilic additions, such as Grignard reactions, and can be reduced to secondary alcohols.
5-Methylhexan-2-one's stability under ambient conditions is high, though prolonged exposure to air may lead to oxidation at the alpha-carbon .

SYNTHESIS AND PRODUCTION METHODS OF 5-METHYLHEXAN-2-ONE:
Industrial Synthesis
The primary industrial route involves the condensation of acetone with isobutyraldehyde in a two-step process:

Aldol Addition:
Base-catalyzed formation of β-hydroxy ketone intermediate.

Dehydration:
Acid-catalyzed removal of water to yield the α,β-unsaturated ketone, followed by hydrogenation .

Reaction Scheme
Acetone + Isobutyraldehyde→NaOH
β-Hydroxy Intermediate→H⁺5-Methylhexan-2-one
This method achieves an 88% yield under optimized conditions (gas phase, 150–200°C) .

Laboratory-Scale Production
Alternative methods include transfer hydrogenation of unsaturated precursors using methanol and potassium carbonate at 90°C, yielding high-purity product after column chromatography .

PHYSICAL and CHEMICAL PROPERTIES of 5-METHYLHEXAN-2-ONE:
Chemical name: 5-Methylhexan-2-one
IUPAC name: 5-Methylhexan-2-one
CAS Number: 110-12-3
EC Number: 203-737-8
EINECS Number: 203-737-8
EEC/CLP Index Number: 606-026-00-4
PubChem CID: 8034
ChEBI ID: CHEBI:88432
ChEMBL ID: CHEMBL45354
ChemSpider ID: 7743
HMDB ID: HMDB0031549
ICSC Number: 0815

UN Number: 2302
Molecular Formula: C₇H₁₄O
Molecular Weight: 114.19 g/mol
Exact Mass: 114.104465066 Da
Monoisotopic Mass: 114.104465066 Da
Chemical class: Aliphatic ketone
Functional group: Ketone
Physical state: Liquid at room temperature
Appearance: Clear, colorless liquid
Odor: Pleasant, fruity/characteristic odor

Structural formula: CH₃COCH₂CH₂CH(CH₃)₂
SMILES: CC(C)CCC(=O)C
InChI: InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
InChIKey: FFWSICBKRCICMR-UHFFFAOYSA-N
PubChem, ECHA-related records and ChEBI consistently identify CAS 110-12-3 and EC 203-737-8
Molecular formula: C₇H₁₄O
Molecular weight: 114.19 g/mol
Physical state: Liquid
Appearance: Clear, colorless liquid
Odor: Pleasant, fruity, characteristic odor
Melting point: approximately −74 °C

Boiling point: approximately 144–145 °C at 760 mmHg
Density: approximately 0.814 g/mL at 25 °C
Relative density: approximately 0.81 compared with water
Refractive index: approximately 1.406 at 20 °C
Flash point: approximately 36 °C (closed cup); some databases report approximately 41–43 °C depending on test method.
Vapor pressure: approximately 4.5 mmHg at 20 °C in ChemicalBook data.
Vapor density: approximately 3.94 relative to air
Water solubility: approximately 5.4 g/L at 20–25 °C according to ChemicalBook data.
Log P: approximately 1.88–1.9
Odor threshold: reported around 0.0021 ppm in ChemicalBook data; ECHA's older occupational-exposure document reports approximately 0.01 ppm.
Explosive/flammable range: approximately 1.35–8.2% by volume in air in ChemicalBook data.

Henry's law constant: approximately 6.4 × 10⁻² mol/(m³·Pa) at 25 °C.
XLogP3: 1.9
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Rotatable Bond Count: 3
Exact Mass: 114.104465066 Da
Monoisotopic Mass: 114.104465066 Da
Topological Polar Surface Area: 17.1 Å²
Heavy Atom Count: 8
Formal Charge: 0
Complexity: 74.5
Isotope Atom Count: 0
Defined Atom Stereocenter Count: 0

Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Covalently Bonded Unit Count: 1
5-Methylhexan-2-one / MIAK: CAS 110-12-3, formula C₇H₁₄O
Methyl isobutyl ketone / MIBK: CAS 108-10-1, formula C₆H₁₂O
Therefore, "MIAK" and "MIBK" should not be treated as interchangeable abbreviations.
Chemical Name: 5-Methylhexan-2-one
Common Name: Methyl isoamyl ketone

Abbreviation: MIAK
CAS No.: 110-12-3
EC No.: 203-737-8
EINECS No.: 203-737-8
Index No.: 606-026-00-4
PubChem CID: 8034
ChEBI: CHEBI:88432
ChemSpider: 7743
HMDB: HMDB0031549
ICSC: 0815
UN No.: 2302
Molecular Formula: C₇H₁₄O
Molecular Weight: 114.19 g/mol

Exact Mass: 114.104465066 Da
IUPAC Name: 5-Methylhexan-2-one
Functional Group: Ketone
Physical State: Liquid
Appearance: Clear, colorless
Odor: Pleasant/fruity
Melting Point: approximately −74 °C
Boiling Point: approximately 144–145 °C
Density: approximately 0.814 g/mL at 25 °C
Refractive Index: approximately 1.406
Flash Point: approximately 36 °C

Vapor Pressure: approximately 4.5 mmHg at 20 °C
Vapor Density: approximately 3.94
Water Solubility: approximately 5.4 g/L
Log P: approximately 1.9
Hydrogen Bond Donors: 0
Hydrogen Bond Acceptors: 1
Rotatable Bonds: 3
TPSA: 17.1 Å²
Heavy Atoms: 8
Formal Charge: 0

Main Industrial Role: Solvent / chemical intermediate
Molecular Weight: 114.19 g/mol
XLogP3: 1.9
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Rotatable Bond Count: 3
Exact Mass: 114.104465066 Da
Monoisotopic Mass: 114.104465066 Da
Topological Polar Surface Area: 17.1 Å²

Heavy Atom Count: 8
Formal Charge: 0
Complexity: 74.5
Isotope Atom Count: 0
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Covalently-Bonded Unit Count: 1
Compound Is Canonicalized: Yes
CBNumber: CB7397123
Molecular Formula: C7H14O
Molecular Weight: 114.19
MDL Number: MFCD00008950

MOL File: 110-12-3.mol
Melting Point: -74 °C
Boiling Point: 145 °C (lit.)
Density: 0.814 g/mL at 25 °C (lit.)
Vapor Density: 3.94 (vs air)
Vapor Pressure: 4.5 mm Hg (20 °C)
Refractive Index: n20/D 1.406(lit.)
Flash Point: 106 °F
Storage Temperature: Store below +30°C.
Solubility: water: soluble5.4g/L at 25°C

Form: Liquid
Color: Clear colorless
Odor: pleasant odor
Odor Threshold: 0.0021ppm
Explosive Limit: 1.35-8.2%, 93°F
Water Solubility: 5.4 g/L (20 ºC)
BRN: 506163
Henry's Law Constant: 6.4×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
Exposure Limits: ACGIH:TLV-TWA 20 ppm (93 mg/m3); TLV-STEL 50 ppm (233 mg/m3)
OSHA:PEL-TWA 100 ppm (475 mg/m3)

NIOSH:REL-TWA 50 ppm
InChI: 1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
InChIKey: FFWSICBKRCICMR-UHFFFAOYSA-N
SMILES: CC(C)CCC(C)=O
LogP: 1.88 at 25℃
CAS Database Reference: 110-12-3(CAS DataBase Reference)
EWG's Food Scores: 1
FDA UNII: 6O4A4A5F28
NIST Chemistry Reference: 2-Hexanone, 5-methyl-(110-12-3)
EPA Substance Registry System: Methyl isoamyl ketone (110-12-3)
UNSPSC Code: 12352115

NACRES: NA.22
Chemical Formula: C7H14O
Molar Mass: 114.188 g·mol−1
Appearance: colorless liquid
Density: 0.88
Melting Point: −41 °C (−42 °F; 232 K)
Boiling Point: 145 °C (293 °F; 418 K)
Refractive Index (nD): 1.4062
ECHA EINECS - REACH Pre-Reg: 203-737-8
FDA UNII: 6O4A4A5F28
Nikkaji Web: J36.968C
Beilstein Number: 0506163
MDL: MFCD00008950
CoE Number: 2144

XlogP3: 1.90 (est)
Molecular Weight: 114.18778000
Formula: C7 H14 O
Appearance: colorless clear liquid (est)
Assay: 96.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity: 0.91300 @ 20.00 °C.
Refractive Index: 1.40780 @ 20.00 °C.
Melting Point: -74.00 °C. @ 760.00 mm Hg
Boiling Point: 141.00 to 148.00 °C. @ 760.00 mm Hg
Vapor Pressure: 5.197000 mmHg @ 25.00 °C. (est)

Vapor Density: 3.94 (Air = 1)
Flash Point: 96.00 °F. TCC (36.00 °C.)
logP (o/w): 1.880
Soluble in: alcohol
Soluble in: water, 2611 mg/L @ 25 °C (est)
Soluble in: water, 5400 mg/L @ 25 °C (exp)
Linear Formula: (CH3)2CHCH2CH2COCH3
CAS Number: 110-12-3
Molecular Weight: 114.19
UNSPSC Code: 12352115
NACRES: NA.21
PubChem Substance ID: 329757991
EC Number: 203-737-8
Beilstein/REAXYS Number: 506163

MDL Number: MFCD00008950
Assay: 99%
Bp: 145 °C (lit.)
Vapor Pressure: 4.5 mmHg (20 °C)
Physical State: liquid
Colour: light yellow
Odour: sweet
Melting Point/Range: -73,9 °C (1.013 hPa)
Boiling Point/Boiling Range: 145 °C
Method: lit.
Flammability: No data available
Upper Explosion Limit/Upper Flammability Limit: 8,2 %(V) (93 °C)

Lower Explosion Limit/Lower Flammability Limit: 1,35 %(V)
Flash Point: 40 °C
Method: closed cup
Autoignition Temperature: 425 °C
Decomposition Temperature: No data available
pH: No data available
Viscosity, Dynamic: 0,704 mPa.s (25 °C)
Viscosity, Kinematic: No data available
Flow Time: No data available
Water Solubility: 5,4 g/l (25 °C)
Partition Coefficient: n-octanol/water: log Pow: 1,88 (25 °C)
Vapour Pressure: 6 hPa (20 °C)
Relative Density: No data available
Density: 0,814 g/cm3 (25 °C)

Method: lit.
Relative Vapour Density: 3,94 (Air = 1.0)
Explosives: No data available
Oxidizing Properties: none
Burning Rate: No data available
Self-Ignition: 400 °C
Evaporation Rate: No data available
Surface Tension: 25,5 mN/m, 22 °C
Molecular Weight: 114,19 g/mol
CAS: 110-12-3
IUPAC Name: 5-methylhexan-2-one
Molecular Formula: C7H14O

InChI Key: FFWSICBKRCICMR-UHFFFAOYSA-N
SMILES: CC(C)CCC(C)=O
Molecular Weight (g/mol): 114.19
Synonym: 5-methyl-2-hexanone
Appearance (Color): Clear colorless to pale yellow
Form: Liquid
Assay (GC): ≥98.5%
Refractive Index: 1.3950-1.4150 @ 20°C
Chemical Formula: C7H14O
Average Molecular Weight: 114.1855
Monoisotopic Molecular Weight: 114.10446507
IUPAC Name: 5-methylhexan-2-one

Traditional Name: 5-methyl-2-hexanone
CAS Registry Number: 110-12-3
SMILES: CC(C)CCC(C)=O
InChI Identifier: InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
InChI Key: FFWSICBKRCICMR-UHFFFAOYSA-N
Density: 0.888 g/mL
Molar Volume: 128.6 mL/mol
Refractive Index: 1.407
Molecular Refractive Power: 31.65 mL/mol
Melting Point: -74 °C
Boiling Point: 145 °C

Vapour Pressure: 6 Torr
Viscosity: 0.80 cP
Critical Temperature: 328 °C
Critical Volume: 421.00 ml/mol
Evaporation Rate (Ether): 24.2
Evaporation Rate (Butyl Acetate): 0.5
Solubility in Water: 0 % w/w
Log10 Partition Octanol/Water: 1.88
Snyder P': 4.0
Hildebrant Solubility Parameter (δ): 8.3
Hansen Solubility Parameter: δd: 7.8 (cal/mL)½ δp: 2.8 (cal/mL)½ δh: 2.0 (cal/mL)½

FIRST AID MEASURES of 5-METHYLHEXAN-2-ONE:
-Description of first-aid measures
*General advice:
Show this material safety data sheet to the doctor in attendance.
*If inhaled:
After inhalation:
Fresh air.
*In case of skin contact:
Take off immediately all contaminated clothing.
Rinse skin with
water/ shower.
*In case of eye contact:
After eye contact:
Rinse out with plenty of water.
Call in ophthalmologist.
Remove contact lenses.
*If swallowed:
After swallowing:
Immediately make victim drink water (two glasses at most).
Consult a physician.
-Indication of any immediate medical attention and special treatment needed.
No data available

ACCIDENTAL RELEASE MEASURES of 5-METHYLHEXAN-2-ONE:
-Environmental precautions:
Do not let product enter drains.
-Methods and materials for containment and cleaning up:
Cover drains.
Collect, bind, and pump off spills.
Observe possible material restrictions.
Take up dry.
Dispose of properly.
Clean up affected area.

FIRE FIGHTING MEASURES of 5-METHYLHEXAN-2-ONE:
-Extinguishing media:
*Suitable extinguishing media:
Carbon dioxide (CO2)
Foam
Dry powder
*Unsuitable extinguishing media:
For this substance/mixture no limitations of extinguishing agents are given.
-Further information:
Prevent fire extinguishing water from contaminating surface water or the ground water system.

EXPOSURE CONTROLS/PERSONAL PROTECTION of 5-METHYLHEXAN-2-ONE:
-Control parameters:
--Ingredients with workplace control parameters:
-Exposure controls:
--Personal protective equipment:
*Eye/face protection:
Use equipment for eye protection.
Safety glasses
*Body Protection:
protective clothing
*Respiratory protection:
Recommended Filter type: Filter A
-Control of environmental exposure:
Do not let product enter drains.

HANDLING and STORAGE of 5-METHYLHEXAN-2-ONE:
-Conditions for safe storage, including any incompatibilities:
*Storage conditions:
Tightly closed.
Dry.

STABILITY and REACTIVITY of 5-METHYLHEXAN-2-ONE:
-Chemical stability:
The product is chemically stable under standard ambient conditions (room temperature).
-Possibility of hazardous reactions:
No data available

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