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CAS: 107-41-5
EC number: 203-489-0
Average Mass: 118.17420 g/mol
Formula: C6H14O2
DESCRIPTION:
A glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane).
2-Methyl-2,4-pentanediol (MPD) is an organic compound with the formula (CH3)2C(OH)CH2CH(OH)CH3.
2-Methyl-2,4-pentanediol is a chiral diol.
2-Methyl-2,4-pentanediol is produced industrially from diacetone alcohol by hydrogenation.
Total European and USA production was 15000 tonnes in 2000.
2-Methyl-2,4-pentanediol exists as two enantiomers, (4R)-(-) and (4S)-(+).
In the Protein Data Bank, the 3-letter code "MPD" refers to the (S)-(-) enantiomer, while "MRD" is used to refer to the (R)-(+) version.
Commercial products labeled "MPD" are usually the racemate, also sold as and referred to as "hexylene glycol".
(4S)-2-methylpentane-2,4-diol is a glycol that is the (S)-enantiomer of 2-methylpentane-2,4-diol.
2-methylpentane-2,4-diol has a role as an epitope.
2-Methyl-2,4-pentanediol (MPD) is a diol organic compound with a chiral carbon atom.
2-Methyl-2,4-pentanediol is a colorless liquid at room temperature and can be Diacetone alcohol is hydrogenated.
The appearance is colorless liquid with mild sweetness.
2-Methyl-2,4-pentanediol is miscible with water, soluble in ethanol, and soluble in most organic solvents.
2-Methyl-2,4-pentanediol is a glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane).
2-Methyl-2,4-pentanediol is oily colorless liquid with a mild sweet odor.
CAS: 107-41-5
EC number: 203-489-0
Average Mass: 118.17420 g/mol
Formula: C6H14O2
PHYSICAL AND CHEMICAL PROPERTIES OF 2-METHYLPENTANE-2,4-DIOL:
Net Charge: 0
Average Mass: 118.17420 g/mol
Monoisotopic Mass: 118.09938 g/mol
MELTING POINT:-50 °C
BOILING POINT:196 °C
DENSITY:0.920 kg/l
REFRACTIVE INDEX:
20/D 1.427
PHYSICAL DESCRIPTION: liquid
SPECIFICATIONS:
Assay (G.C.): 98.0 - 102.0 %
Identity according to Pharmacopoeias:: passes test
Density 25/25: 0.917-0.923
Refractive Index n 25/D: 1.424-1.430
logP (o/w): 0.025 (est)
Soluble in:
alcohol
water, 3.256e+004 mg/L @ 25 °C (est)
Insoluble in:
water
Maximum limit of impurities:
Acidity (as CH3COOH): 0.013%
Residual solvents (Ph.Eur/USP): passes test
Organic impurities (G.C.):
Acetone: 0.1 %
2-Propanol: 0.1 %
Diacetone Alcohol: 0.1 %
4-Methyl-2-Pentanone: 0.1 %
4-Methyl-2-Pentanol: 0.1 %
Any other unspecified impurity: 0.1 %
Total: 1.0 %
Water (H2O): 0.5 %
CAS Min %: 98.5
CAS Max %: 100.0
Color: Undesignated
Assay Percent Range: 98.5% min. (GC)
Infrared Spectrum: Authentic
Linear Formula: CH3CH(OH)CH2C(CH3)2OH
Category: Alcohols and Polyols, Other
Description :Colorless liquid with a mild, sweetish odor
pH value: 6.0 - 8.0 (118.2 g/l, H₂O, 25 °C)
Vapor pressure: 0.03 hPa (20 °C)
Molecular Weight: 118.17
XLogP3-AA: 0.3
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Rotatable Bond Count: 2
Exact Mass: 118.099379685
Monoisotopic Mass: 118.099379685
Topological Polar Surface Area: 40.5 Ų
Heavy Atom Count: 8
Formal Charge: 0
Complexity: 68.9
Isotope Atom Count: 0
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Covalently-Bonded Unit Count: 1
Compound Is Canonicalized: Yes
CAS: 107-41-5
EC number: 203-489-0
Average Mass: 118.17420 g/mol
Formula: C6H14O2
USES OF 2-METHYLPENTANE-2,4-DIOL:
2-METHYLPENTANE-2,4-DIOL is used as a solvent plasticizer in paints and lacquers
2-METHYLPENTANE-2,4-DIOL is also used in the chemical, petroleum refining, and cosmetic industries and as an additive to hydraulic fluids, inks, cement, leather, paper, and textiles
2-Methyl-2,4-pentanediol exhibits both surfactant and emulsion-stabilizing properties.
Its relatively high viscosity and low volatility are advantageous in coatings, cleansers, cosmetics, solvents, and hydraulic fluids.
Although it is an irritant at higher concentrations, it is sometimes used in skin care, hair care, soap, and eye cosmetic products at concentrations ranging from 0.1% - 25%.
2-Methyl-2,4-pentanediol is biodegradable and unlikely to accumulate in the environment
Hexylene Glycol is used as a reagent in the synthesis of functionalized boronic esters.
2-Methyl-2,4-pentanediol is used in laboratory studies as a precipitant and cryoprotectant in protein crystallography.
Also used in the preparation of vinylboronates.
2-Methyl-2,4-pentanediol is mainly used as a coupling agent and an additive to hydraulic fluids, inks and cement.
2-Methyl-2,4-pentanediol is also employed as a blood volume expander.
hexylene glycol could be considered a solubilizer.
Fuel and lubricant additive; solvent in cosmetics; solvent in petroleum refining; coupling agent in hydraulic brake fluid and printing inks; gasoline anti-icer additive
(^+)-2-Methyl-2,4-pentanediol is used to control the flow properties of industrial products such as paints, coatings, cleansers, solvents, and hydraulic fluids.
2-Methyl-2,4-pentanediol acts as a thickening agent in cosmetic products.
2-Methyl-2,4-pentanediol serves as a coupling agent and an additive to hydraulic fluids, inks and cement.
2-Methyl-2,4-pentanediol is also employed as a blood volume expander.
Further, 2-Methyl-2,4-pentanediol is used as a solvent for cleaning and colorant products.
In addition to this, 2-Methyl-2,4-pentanediol is used in laboratory studies as a precipitant and cryoprotectant in protein crystallography.
Laboratory uses:
In the laboratory it is a common precipitant and cryoprotectant in protein crystallography.
Since hexylene glycol is compatible with polar and nonpolar molecules, it competes with the solvent in a crystallography experiment causing the protein to precipitate.
Hexylene glycol is so effective in protein crystallography because its amphiphilic nature and small, flexible structure allows it to bind to many different locations on a protein secondary structure including alpha helices and beta sheets.
When hexylene glycol binds to these different locations, water is removed and the protein crystals anneal, which prevents ice formation during cryocrystallography techniques.
Incorporation of hexylene glycol into solution has been known to improve the resolution of X-ray diffraction making protein structures easily identifiable.
Additionally hexylene glycol is not a strong denaturing agent and thus does not significantly alter the structure of a protein during the crystallography procedure.
Like related diols, it forms borate esters.
2-Methyl-2,4-pentanediol is used as a reagent in the synthesis of functionalized boronic esters.
2-Methyl-2,4-pentanediol is used in laboratory studies as a precipitant and cryoprotectant in protein crystallography.
2-Methyl-2,4-pentanediol is also used in the preparation of vinylboronates.
2-Methyl-2,4-pentanediol is mainly used as a coupling agent and an additive to hydraulic fluids, inks and cement.
Further, 2-Methyl-2,4-pentanediol is used as a solvent for cleaning and colorant products.
2-Methyl-2,4-pentanediol is a potential substitute for glycol ethers.
2-Methyl-2,4-pentanediol is an effective shrinkage reduction admixture or SRA for concrete and mortar.
2-Methyl-2,4-pentanediol can also be used as a building block in chemical synthesis.
Hexylene glycol is a key solvent in many markets such as paints & coatings, metal working fluids, detergency, cosmetics & fragrances, textiles & leather.
2-Methyl-2,4-pentanediol is used to control the flow properties of industrial products such as paints, coatings, cleansers, solvents, and hydraulic fluids.
2-Methyl-2,4-pentanediol acts as a thickening agent in cosmetic products.
2-Methyl-2,4-pentanediol is also employed as a blood volume expander.
2-Methyl-2,4-pentanediol (MPD) is a fine chemical product with a wide range of uses, which can be used in pesticides, biochemical engineering, photosensitive materials, synthetic fragrances and other fields.
2-Methyl-2,4-pentanediol is a highly soluble high-grade organic solvent.
2-METHYLPENTANE-2,4-DIOL can be used as an additive in the production of metal surface treatment agents for rust and oil removal.
2-METHYLPENTANE-2,4-DIOL can also be used as a textile auxiliaries, as well as coatings and latex paints.
2-METHYLPENTANE-2,4-DIOL can also be used in cosmetics, as a pesticide stabilizer, but also as a daily chemical moisturizer, flavor and fragrance raw materials, hydraulic oil, high-temperature lubricating oil, brake oil, dry cleaning agent, printing ink, pigment dispersant, wood preservative etc.
As penetrant, emulsifier and antifreeze.
CAS: 107-41-5
EC number: 203-489-0
Average Mass: 118.17420 g/mol
Formula: C6H14O2
Preparation of 2-METHYLPENTANE-2,4-DIOL:
Using 2000 L of diacetone alcohol as a raw material to synthesize isohexanediol by hydrogenation reduction, the specific process steps are:
Step 1: Start the vacuum pump to vacuum the raw material metering tank.
When the vacuum is greater than -0.06Mpa, close the exhaust valve, open the feed valve, mix 2000 L of diacetone alcohol raw material and 200ppm sodium bicarbonate and pump it in Raw material metering tank.
Step 2: Open the vacuum valve on the reduction pot and pump the reduction pot to a vacuum of -0.1Mpa, then open the feed valve on the reduction pot, and add 2000 L of diacetone alcohol raw material and 200ppm sodium bicarbonate from the metering tank To the reduction pot, start the mixer to stir at the same time, add 95Kg of Raney nickel catalyst.
Step 3: Close the vacuum valve, open the nitrogen inlet valve, and inject nitrogen into the reduction pot.
After the pressure in the pot is increased to 0.6Mpa within 3 to 5 minutes, close the hydrogen inlet valve, open the vent valve, and reduce the pressure in the pot.
Reduce to normal pressure, repeat the above steps, re-inject nitrogen for replacement, and repeat this five times.
Step 4: When the nitrogen replacement in the third step is completed, close the vent valve, open the hydrogen inlet valve, and inject hydrogen into the reduction pot within 10-15 minutes.
When the pressure in the pot reaches 0.6Mpa, close the hydrogen inlet valve.
Open the vent valve, after the pressure in the pot drops to normal pressure, close the vent valve, repeat the above steps, re-inject hydrogen for replacement, and repeat this five times.
Step 5: After the hydrogen replacement, close the vent valve, open the hydrogen gas inlet valve, and inject hydrogen into the reduction pot.
Use hydrogen to make the pressure in the pot reach 1.9Mpa within 15 to 30 minutes, then close the hydrogen gas inlet valve and open it.
Jacketed steam valve, raise the temperature in the pot to 150°C, and adjust the stirring speed to 310r/min.
At this time, open the hydrogen gas inlet valve and control the temperature in the pot at 150°C.
On the basis of the stable temperature in the pot, Keep the hydrogen vapor pressure at 1.9Mpa for 4 hours, then close the hydrogen gas inlet valve and accurately record the current pressure in the boiler.
After 30 minutes, take a sample for gas chromatographic testing.
If the raw material content is less than 1% in the test result, it is qualified.
At this time, Close the jacketed steam valve and open the jacketed cooling water to reduce the temperature in the pot to normal temperature.
Then, open the vent valve to reduce the pressure in the pot to normal pressure.
Step 6: Stop the mixer and let it stand for 50 minutes, close the vent valve, open the nitrogen inlet valve, use nitrogen to increase the pressure in the pot to 0.6Mpa, close the nitrogen valve, open the empty valve, and slowly reduce the pressure in the pot to normal pressure , And then repeat this step 5 times.
Step 7: Open the nitrogen valve and the feed valve of the distillation pot at the same time.
Use 0.8Mpa nitrogen to send the qualified materials to the filter for filtration.
The filtered materials are pumped into the crude isohexanediol storage tank, and then pressed to the distillation.
Distillation is carried out in the kettle, and the filtered catalyst is recycled; the finished product from the rectification is isohexanediol.
After the raw material of 2000 L diacetone alcohol is hydrogenated and reduced to synthesize, 1865Kg of isohexanediol product is obtained with a purity of 99.5%.
The mass yield is 99%.
After cooling, it is placed in the isohexanediol product storage tank.
The remaining by-products are mainly 29kg of 98% acetone, which can be sold as industrial acetone.
CAS: 107-41-5
EC number: 203-489-0
Average Mass: 118.17420 g/mol
Formula: C6H14O2
Chemical Properties:
Hexylene Glycol is an oily colorless liquid with a mild sweet odor.
2-Methyl-2,4-pentanediol is an oxygenated solvent derived from acetone which has two alcohol functions.
2-Methyl-2,4-pentanediol has a low evaporation rate and it is completely miscible with water.
Production Methods:
2-Methyl-2,4-pentanediol is prepared commercially by the catalytic hydrogenation of diacetone alcohol .
2-Methyl-2,4-pentanediol is used as a chemical intermediate, a selective solvent in petroleum refining, a component of hydraulic fluids, a solvent for inks, and as an additive for cement.
Industrial exposure is likely to be from direct contact or from inhalation, particularly if the material is heated.
Floats and mixes slowly with water.
Air & Water Reactions:
Hygroscopic. Water soluble
Reactivity Profile:
2-Methyl-2,4-pentanediol is incompatible with the following: Strong oxidizers, strong acids [Note: Hygroscopic (i.e., absorbs moisture from the air).] .
Hazard:
Toxic by ingestion and inhalation; irritant to skin, eyes, and mucous membranes.
Combustible.
Purification Methods:
Dry the diol with Na2SO4, then CaH2 and fractionally distil it under reduced pressure through a packed column, taking precautions to avoid absorption of water.
CAS: 107-41-5
EC number: 203-489-0
Average Mass: 118.17420 g/mol
Formula: C6H14O2
SAFETY INFORMATION ABOUT 2-METHYLPENTANE-2,4-DIOL:
Description of first aid measures:
General notes:
Take off contaminated clothing.
Following inhalation:
Provide fresh air.
In all cases of doubt, or when symptoms persist, seek medical advice.
Following skin contact:
Rinse skin with water/shower.
In case of skin irritation, consult a physician.
Following eye contact:
Irrigate copiously with clean, fresh water for at least 10 minutes, holding the eyelids apart.
In case of eye irritation consult an ophthalmologist.
Following ingestion:
Rinse mouth.
Call a doctor if you feel unwell.
Most important symptoms and effects, both acute and delayed:
Vomiting, Irritation, Headache, Cough, Vertigo, Spasms, Dyspnoea, Unconsciousness
Indication of any immediate medical attention and special treatment needed
none
Firefighting measures:
Extinguishing media:
Suitable extinguishing media
co-ordinate firefighting measures to the fire surroundings
water spray, alcohol resistant foam, dry extinguishing powder, BC-powder, carbon dioxide (CO₂)
Unsuitable extinguishing media
water jet
Special hazards arising from the substance or mixture
Combustible.
Vapours are heavier than air, spread along floors and form explosive mixtures with air.
Hazardous combustion products
In case of fire may be liberated: Carbon monoxide (CO), Carbon dioxide (CO₂)
Advice for firefighters
In case of fire and/or explosion do not breathe fumes.
Fight fire with normal precautions from a reasonable distance.
Wear self-contained breathing apparatus.
Accidental release measures:
Personal precautions, protective equipment and emergency procedures:
For non-emergency personnel
Avoid contact with skin, eyes and clothes.
Do not breathe vapour/spray.
Environmental precautions
Keep away from drains, surface and ground water.
Methods and material for containment and cleaning up
Advice on how to contain a spill
Covering of drains.
Advice on how to clean up a spill
Absorb with liquid-binding material (sand, diatomaceous earth, acid- or universal binding agents).
Other information relating to spills and releases
Place in appropriate containers for disposal. Ventilate affected area.
Reference to other sections
Handling and storage:
Precautions for safe handling
Provision of sufficient ventilation.
Measures to prevent fire as well as aerosol and dust generation
Keep away from sources of ignition - No smoking.
Advice on general occupational hygiene
Wash hands before breaks and after work.
Keep away from food, drink and animal feedingstuffs.
Conditions for safe storage, including any incompatibilities
Keep container tightly closed.
Incompatible substances or mixtures
Observe hints for combined storage.
Consideration of other advice:
Specific designs for storage rooms or vessels
Recommended storage temperature: 15 – 25 °C
Stability and reactivity:
Reactivity
This material is not reactive under normal ambient conditions.
If heated:
Vapours may form explosive mixtures with air.
Chemical stability:
The material is stable under normal ambient and anticipated storage and handling conditions of temperature and pressure.
Possibility of hazardous reactions:
Violent reaction with: strong oxidiser, Reducing agents, Strong acid
Conditions to avoid:
Keep away from heat.
Incompatible materials:
different plastics
Disposal considerations:
Waste treatment methods:
This material and its container must be disposed of as hazardous waste.
Dispose of contents/container in accordance with local/regional/national/international regulations.
Sewage disposal-relevant information:
Do not empty into drains.
Relevant provisions relating to waste:
The allocation of waste identity numbers/waste descriptions must be carried out according to the
EEC, specific to the industry and process.
Waste catalogue ordinance (Germany).
Remarks:
Waste shall be separated into the categories that can be handled separately by the local or national
waste management facilities.
Please consider the relevant national or regional provisions
Health Hazard:
Irritation of eyes, nose and throat; headache, dizziness, and nausea.
Chemical Reactivity:
Reactivity with Water: No reaction
Reactivity with Common Materials: Can catch fire when in contact with porous materials such as wood, asbestos, cloth, soil, or rusty metals
Stability During Transport: Stable at ordinary temperatures, however when heated this material can decompose to nitrogen and ammonia gases.
The decomposition is not generally hazardous unless it occurs in confined spaces
Neutralizing Agents for Acids and Caustics: Flush with water and neutralize the resulting solution with calcium hypochlorite
CAS: 107-41-5
EC number: 203-489-0
Average Mass: 118.17420 g/mol
Formula: C6H14O2
SYNONYMS OF 2-METHYLPENTANE-2,4-DIOL:
MeSH Entry Terms:
C.I. acid fast red 360
telon fast red AFG
Depositor-Supplied Synonyms:
(4S)-2-methylpentane-2,4-diol
(4S)-2-METHYL-2,4-PENTANEDIOL
99210-91-0
(S)-(+)-2-Methyl-2,4-pentanediol
(S)-2-Methyl-2,4-pentanediol
(S)-(+)-2-Methyl-2,4-pentandiol
12220-29-0
2,4-Pentanediol, 2-methyl-, (4S)-
99113-75-4
2-Methyl-pentane-2,4-diol
SCHEMBL335683
CHEBI:44224
ZINC388075
S-(+)-2-Methyl-2,4-pentanediol
MFCD11226639
AKOS005255883
AKOS006306969
DB03564
(S)-(+)-2-Methyl-2,4-pentandiol99%
Q27094497
UNII-KEH0A3F75J component SVTBMSDMJJWYQN-RXMQYKEDSA-N
UNII-KEH0A3F75J component SVTBMSDMJJWYQN-YFKPBYRVSA-N
