ISOPHYTOL

Isophytol's largest commercial application is the production of Vitamin E (α-tocopherol).
Isophytol is primarily utilized in the fragrance and flavor industry, where it serves as a key ingredient in perfumes and cosmetic formulations.
Isophytol is mainly used as an intermediate in the synthesis of vitamins E and K , as well as an intermediate in the production of phytol , as a diluent in high-priced fragrances, and as a flavoring agent.

CAS Number: 505-32-8
EC Number: 208-009-6
Molecular formula: C₂₀H₄₀O
Molecular weight: 296.53 g/mol

SYNONYMS:
Isophytol, 3,7,11,15-Tetramethylhexadec-2-en-1-ol, 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, Tetramethylhexadecenol, Diterpene alcohol, 3,7,11,15-Tetramethylhexadec-1-en-3-ol, ISOPHYTOL, 505-32-8, 3,7,11,15-Tetramethylhexadec-1-en-3-ol, 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-, 2,6,10,14-Tetramethylhexadec-15-en-14-ol, DTXSID2025474, A831ZI6VIM, 2,6,10-Trimethyl-14-vinylpentadecan-14-ol, NSC-93744, DTXCID005474, RefChem:149745, 208-008-8, 3,7,11,15-Tetramethyl-1-hexadecen-3-ol, NSC 93744, MFCD00048380, 3,7,11,15-tetramethyl-1-hexadecene-3-ol, 1-Hexadecene-3-ol, 3,7,11,15-tetramethyl, HSDB 5673, EINECS 208-008-8, UNII-A831ZI6VIM, 3,7,11,15-Tetramethyl-1-hexadecen-3-ol, Isovegetable Alcohol, AI3-25090, isovegetable alcohol, 1-phyten-3-ol, Isophytol, >95%, ISOPHYTOL [MI], ISOPHYTOL [HSDB], EC 208-008-8, Isophytol, >=97.0%, SCHEMBL21429, MLS002415735, CHEMBL453797, orb1984104, SCHEMBL7105077, HMS3039F03, NSC93744, VQA64530, Tox21_200139, SBB001627, STK675859, AKOS005593873, HY-W127745, NCGC00090800-01, NCGC00090800-02, NCGC00090800-03, NCGC00257693-01, AC-19997, BS-42420, CAS-505-32-8, PD013914, SMR001370903, ST069323, DB-051788, CS-0185936, I0145, NS00006699, 1-Hexadecyl-3-ol, 3,7,11,15-tetramethyl, 3,7,11,15-Tetramethyl-1-hexadecen-3-ol #, D91087, 3,7,11,15-tetramethyl-3-hydroxy-1-hexadecene, Hexadec-1-en-3-ol, 3,7,11,15-tetramethyl-, 1-Hexadecen-3-ol,7,11,15-tetramethyl- (VAN8C, F506579, SR-01000526357, SR-01000526357-1, 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl- (VAN), Q26841319, 1-hexadecen-3-ol, 3,7,11,15-tetramethyl-, 1-hexadecene-3-ol, 3,7,11,15-tetramethyl, isophytol, isophytol R, iso-phytol R, 3,7,11,15-tetramethyl hexadec-1-en-3-ol, 2,6,10,14-tetramethyl hexadec-15-en-14-ol, tetramethyl-1-hexadecen-3-ol, 3,7,11,15-tetramethyl-1-hexadecen-3-ol, 3,7,11,15-tetramethylhexadec-1-en-3-ol, 2,6,10,14-tetramethylhexadec-15-en-14-ol, 2,6,10-trimethyl-14-vinyl pentadecan-14-ol, 2,6,10-trimethyl-14-vinylpentadecan-14-ol, 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-, Hexadec-1-en-3-ol, 3,7,11,15-tetramethyl-, 1-Hexadecene-3-ol, 3,7,11,15-tetramethyl, NSC 93744, 3,7,11,15-Tetramethylhexadec-1-en-3-ol, 2,6,10,14-Tetramethylhexadec-15-en-14-ol, 3,7,11,15-Tetramethyl-1-hexadecen-3-ol, 3,7,11,15-tetramethylhexadec-1-en-3-ol, 3,7,11,15-TETRAMETHYL-1-HEXADECEN-3-OL, ISOPHTOL, ISOPHYTOL, Allophytol, Isovegetable, Isophytol>Isophytol 98%, ISOPHYTOL 95+%, Different plant, 3,7,11,15-Tetramethyl-1-hexadecen-3-ol, 1-Hexadecen-3-ol,3,7,11,15-tetramethyl-, 3,7,11,15-Tetramethyl-1-hexadecen-3-ol, Isophytol, NSC 93744, Isovegetable alcohol, 3,7,11,15-Tetramethylhexadec-1-en-3-ol, 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl, 3,7,11,15-Tetramethyl-1-hexadecen-3-ol, Isovegetable alcohol

Isophytol is a colorless, oily liquid that is practically insoluble in water.
Isophytol is a colorless viscous liquid with a delicate dry leaf, tealike and slightly carmellic sweet odor.
Isophytol is insoluble in water but soluble in organic solvents such as alcohols and ketones.

Isophytol has the dual nature of olefins and alcohols.
Isophytol, also known as 3,7,11,15-tetramethyl-1-hexadecen-3-ol, is a derivative of acetylene and acetone.
Isophytol is a terpenoid alcohol that is used as a fragrance and as an intermediate in the production of vitamin E and K1.

Among them, the amount of Isophytol used in production of vitamin E is the largest, followed by that used in the production of vitamin K1, while only about 0.1% of isophytol is used for fragrance and flavoring.
Vitamin E is widely used in medicine, food, animal feed, beauty cosmetics and other aspects.
Isophytol is a terpenoid alcohol that is used as a fragrance and as an intermediate in the production of vitamin E and K1.

Isophytol has been reported in Basella alba, Hordeum vulgare, and other organisms with data available.
Isophytol is a colourless viscous liquid
Isophytol is a diterpene alcohol commonly found in various plant species, especially in chloroplasts, where it plays a role in photosynthesis.

Isophytols have unique chemical properties that make them important ingredients in a variety of industrial processes, including the production of perfumes, essences and cosmetics.
Isophytol also has potential medicinal properties, including antioxidant and anti-inflammatory effects.
Isophytol was used to study the acidities and acidity-catalytic activity relationships for sulfonic acid-functionalized ionic liquids with pyridinium cations._x000B_Regioselective condesation of trimethylhydroquinone with isophytol produced (±)​-​α-​tocopherol (vitamin E)

Isophytol, with the CAS number 505-32-8, is a naturally occurring organic compound classified as a terpenoid alcohol.
Isophytol is a colorless to pale yellow liquid with a characteristic odor, often described as floral or herbaceous.
Isophytol is soluble in organic solvents such as ethanol and ether but has limited solubility in water.

Isophytol's molecular formula is C15H30O, and it features a branched structure that contributes to its unique properties.
Isophytol is primarily derived from the essential oils of various plants and is used in the fragrance and flavor industry due to its pleasant scent.
Isophytol presents a mild, sophisticated blend of floral, herbal, and green characteristics with distinctive tealike and delicate dry leaf nuances, complemented by subtle balsamic jasmine facets that create an authentic botanical impression.

Isophytol is a versatile organic compound known for its unique structure and beneficial properties.
Its ability to impart a fresh, green note makes Isophytol a popular choice among formulators looking to enhance the sensory profile of their products.
Additionally, Isophytol is recognized for its potential applications in the synthesis of vitamin E and other bioactive compounds, making it valuable in nutritional and pharmaceutical contexts.

Researchers and industry professionals appreciate Isophytol for its stability and compatibility with a wide range of other ingredients, which facilitates its incorporation into various formulations.
Isophytol's natural origin and favorable safety profile further enhance its appeal, particularly in the growing market for clean-label products.
With its multifaceted applications and beneficial properties, Isophytol stands out as an essential compound for those seeking to innovate in the fragrance, flavor, and health sectors.

Isophytol, with the CAS number 505-32-8, is a naturally occurring organic compound classified as a terpenoid alcohol.
Isophytol is a colorless to pale yellow liquid with a characteristic odor, often described as floral or herbaceous.

Isophytol is soluble in organic solvents such as ethanol and ether but has limited solubility in water.
Isophytol's molecular formula is C15H30O, and it features a branched structure that contributes to its unique properties.
Isophytol is primarily derived from the essential oils of various plants and is used in the fragrance and flavor industry due to its pleasant scent.

USES and APPLICATIONS of ISOPHYTOL:
Isophytol is mainly used as an intermediate in the synthesis of vitamins E and K , as well as an intermediate in the production of phytol , as a diluent in high-priced fragrances, and as a flavoring agent.
Isophytol is primarily valued as a strategic industrial intermediate rather than as a finished consumer ingredient.
Isophytol's largest commercial application is the production of Vitamin E (α-tocopherol).

During industrial synthesis, Isophytol reacts with trimethylhydroquinone to produce tocopherol derivatives that become Vitamin E after subsequent processing.
Another major application is the manufacture of Vitamin K₁ (phylloquinone), where Isophytol serves as a key side-chain precursor.
Additional industrial applications of Isophytol include: Vitamin E production,  Vitamin K₁ synthesis, Pharmaceutical intermediates, Cosmetic ingredients, Fragrance ingredients, Specialty esters, Terpene chemistry, Antioxidant manufacture, Fine chemical synthesis, Industrial research.

Isophytol has become indispensable for modern vitamin manufacturing.
Industrial production of Isophytol was estimated to be 35000 to 40000 tons in 2002, created by total synthesis, with about 99.9% used in synthesizing vitamin E and vitamin K1.
More than 95% of the less than 40 tons of Isophytol used annually in consumer products is used as a fragrance.

Less than 2 tons of Isophytol a year are used for flavoring.
In perfumes, the concentration of Isophytol is 0.2% v/v at most.
Isophytol is primarily derived from the essential oils of various plants and is used in the fragrance and flavor industry due to its pleasant scent.

Additionally, Isophytol serves as a precursor in the synthesis of vitamin E and other bioactive compounds.
Isophytol exhibits low toxicity, making it suitable for use in cosmetic formulations and food products.
Isophytol's stability under normal conditions allows for a variety of applications, including use as an intermediate in organic synthesis and as a potential ingredient in pharmaceuticals.

Isophytol is an acyclic unsaturated terpene alcohol belonging to the diterpene alcohol family.
Isophytol is a branched-chain primary alcohol containing one carbon–carbon double bond and is one of the most important industrial intermediates used in the production of Vitamin E (α-tocopherol) and Vitamin K₁ (phylloquinone).

Naturally related to phytol but structurally distinct because of the position of its double bond and branching pattern, Isophytol is primarily manufactured through industrial synthesis for use in pharmaceuticals, nutrition, cosmetics, fragrances, and specialty chemicals.
Its combination of high hydrophobicity, low volatility, and chemical versatility makes Isophytol a valuable building block for ester synthesis, antioxidant production, and fragrance formulations.

Isophytol was introduced to the perfumers as a natural flower oil fixative.
High-grade Isophytol is a useful and effective material for application in artificial flower absolutes, and in certain perfume bases,specialties, etc.
Uses of Isophytol: preparation of vitamins E and K1.

Use Isophytol at 1-5% when reconstructing jasmine absolute—it literally comprises 7% of the natural material, providing authentic depth without heaviness.
Beyond jasmine, Isophytol excels in creating sophisticated tea accords where its dry-leaf character combines beautifully with bergamot and hedione for photorealistic Earl Grey effects.
Use Isophytol to extend white florals like tuberose and gardenia, where its fixative properties anchor volatile top notes while contributing subtle green-herbal complexity that prevents these flowers from becoming cloying.

The practical applications of Isophytol extend far beyond its jasmine heritage into realms where delicate complexity meets functional performance.
Isophytol's exceptional substantivity (up to 168 hours) makes it your secret weapon for creating lasting impressions without the heaviness of traditional fixatives.
Combine Isophytol with modern molecules like Paradise Molecule or Habanolide to create "skin scent" effects that evolve beautifully over time.

Isophytol's mild character allows generous dosing in functional fragrances where you need sophisticated florals to survive challenging bases—think premium fabric softeners and hair care products demanding both tenacity and refinement.
Additionally, Isophytol serves as a precursor in the synthesis of vitamin E and other bioactive compounds.
Isophytol exhibits low toxicity, making it suitable for use in cosmetic formulations and food products.

Isophytol's stability under normal conditions allows for a variety of applications, including use as an intermediate in organic synthesis and as a potential ingredient in pharmaceuticals.
Uses of Isophytol: Jasmine compositions, white floral accords, green herbal blends, tea-inspired fragrances, fixative applications, natural modifier.
This colorless liquid with a floral aroma, Isophytol, is primarily utilized in the fragrance and flavor industry, where it serves as a key ingredient in perfumes and cosmetic formulations.

-Vitamin E manufacturing uses of Isophytol:
One of Isophytol's greatest industrial strengths is its role in Vitamin E production.
Advantages of Isophytol include: High synthetic efficiency, Excellent side-chain compatibility, Good reaction selectivity, Large-scale commercial production, Reliable manufacturing performance.
The Isophytol route has become one of the standard industrial methods for producing synthetic Vitamin E worldwide.

-Pharmaceutical applications of Isophytol:
In pharmaceutical manufacturing, Isophytol serves as an intermediate for: Tocopherol derivatives, Vitamin K compounds, Lipid-soluble active ingredients, Specialty pharmaceutical intermediates.
Its high purity and controlled stereochemistry make Isophytol valuable in pharmaceutical synthesis.

-Cosmetic applications of Isophytol:
Although used less frequently as a direct cosmetic ingredient than some fatty alcohols, Isophytol contributes to cosmetic formulations through: Emollient properties, Fragrance compatibility, Lipid-phase formulations, Specialty ester production.
Isophytol's oily character improves compatibility with many oil-based cosmetic systems.

-Fragrance applications of Isophytol:
The terpene structure provides useful fragrance chemistry applications.
Isophytol is used in: Fragrance intermediates, Perfume ingredients, Aroma chemical synthesis, Specialty fragrance esters.
Its relatively mild odor allows Isophytol to function primarily as an intermediate rather than a dominant fragrance material.

CHARACTERISTICS of ISOPHYTOL:
Isophytol is a branched unsaturated diterpene alcohol that combines excellent chemical versatility with outstanding industrial value.
Its twenty-carbon branched structure, terminal hydroxyl group, and single double bond make Isophytol an essential intermediate for the manufacture of Vitamin E and Vitamin K₁, while also supporting applications in cosmetics, fragrances, specialty esters, and fine chemical synthesis.

Isophytol's greatest strengths include high thermal stability, low volatility, excellent oil compatibility, selective synthetic reactivity, and broad industrial usefulness.
Unlike waxy long-chain saturated alcohols, Isophytol remains liquid at room temperature, making it easier to process while retaining the desirable hydrophobic characteristics required for lipid-based formulations and advanced chemical manufacturing.

 
ENVIRONMENTAL CHARACTERISTICS of ISOPHYTOL:
Isophytol exhibits environmental behavior typical of hydrophobic terpene alcohols.
Important characteristics of Isophytol include:

Low water solubility
High Log P
Strong adsorption to organic matter
Low volatility
Biodegradability under appropriate environmental conditions
Unlike many chlorinated hydrophobic compounds, terpene alcohols generally undergo microbial degradation pathways over time.

STORAGE CONSIDERATIONS of ISOPHYTOL:
Proper storage recommendations of Isophytol include:
Cool storage
Dry conditions
Protection from direct sunlight
Tightly sealed containers
Storage below approximately 30°C
Separation from strong oxidizing agents
Protection from air during long-term storage
These precautions help minimize oxidation of the double bond and preserve product quality.

THERMAL CHARACTERISTICS of ISOPHYTOL:
Isophytol possesses relatively good thermal stability for a terpene alcohol.
Important thermal characteristics of Isophytol include:

High flash point
Low volatility
Good processing stability
Resistance to evaporation
Stability under many industrial reaction conditions

When exposed to excessive heat or combustion, decomposition may produce:
Carbon monoxide
Carbon dioxide
Isophytol is considerably less volatile than many smaller terpene alcohols.

SOLUBILITY BEHAVIOR of ISOPHYTOL:
One of Isophytol's defining characteristics is its strong preference for nonpolar environments.
Isophytol is:
Practically insoluble in water
Soluble in ethanol
Soluble in acetone
Soluble in ether
Soluble in aromatic hydrocarbons
Soluble in oils and waxes
Its high hydrophobicity makes Isophytol particularly useful for lipid-based formulations.

CHEMICAL REACTIVITY of ISOPHYTOL:
Isophytol undergoes numerous valuable industrial reactions.
Important reactions ofIsophytol include:
Esterification
Hydrogenation
Oxidation
Epoxidation
Addition across the double bond
Ether formation
These reactions make it one of the most important intermediates in vitamin manufacturing.

INDUSTRIAL CHARACTERISTICS of ISOPHYTOL:
Commercial production of Isophytol typically involves multi-step terpene synthesis processes designed to achieve high purity and stereochemical control.
Industrial characteristics of Isophytol include:
High purity availability
Efficient large-scale production
Good storage stability
Excellent compatibility with industrial processes
Valuable synthetic flexibility
Isophytol is manufactured specifically to meet demanding pharmaceutical and vitamin-production specifications.

BENEFITS AND ADVANTAGES of ISOPHYTOL:
Isophytol offers numerous technical advantages.
Isophytol's greatest strengths include:

Excellent vitamin precursor
High thermal stability
Low volatility
Good oil compatibility
Useful primary alcohol chemistry
Selective synthetic reactivity
Broad industrial versatility
High hydrophobicity
Efficient ester formation
Valuable terpene intermediate
These characteristics explain Isophytol's importance in fine chemical manufacturing.

PREPARATION of ISOPHYTOL:
1) by decomposition of Chlorophyll extract from Alfalfa grass.
2) by hydrogenation of Geranyl linalool (see monograph).

Isophytol opens with remarkable subtlety—this is not a material that announces itself but rather one that whispers sophistication into every blend it touches.
Isophytol's gentle floral-green character reads like crushed jasmine leaves rather than the indolic flowers themselves, providing the crucial naturalistic foundation that synthetic jasmine reconstructions desperately need.
The distinctive tea-like quality adds an unexpected dimension of refinement, making Isophytol indispensable for contemporary clean compositions that demand both complexity and restraint.

CHEMICAL PROPERTIES of ISOPHYTOL:
Isophytol behaves as a typical unsaturated primary alcohol while also exhibiting the chemical behavior characteristic of terpene derivatives.
Important chemical characteristics of Isophytol include:

Branched diterpene alcohol
Primary hydroxyl group
One carbon–carbon double bond
High hydrophobicity
Low volatility
Good oxidation stability under proper storage
Excellent compatibility with oils
Useful synthetic intermediate
The double bond allows selective hydrogenation, oxidation, and addition reactions, while the hydroxyl group readily undergoes esterification.

MOLECULAR STRUCTURE AND CHARACTERISTICS of ISOPHYTOL:
The molecule consists of:
A 20-carbon branched hydrocarbon chain
One primary hydroxyl group
One internal double bond
Four methyl branches
Unlike phytol, Isophytol has a different arrangement of branching and double-bond position, making it the preferred industrial precursor for Vitamin E synthesis.

Important structural characteristics of Isophytol include:
Branched-chain geometry
Unsaturated hydrocarbon backbone
Primary alcohol functionality
High flexibility
Strong hydrophobic character
Low crystallization tendency
These structural features explain why Isophytol remains liquid while similar long-chain alcohols may exist as waxy solids.

PHYSICAL AND CHEMICAL PROPERTIES of ISOPHYTOL:
Isophytol is a long-chain branched unsaturated alcohol that exists as a colorless to pale yellow oily liquid at room temperature.
Isophytol contains a primary hydroxyl group at one end and a single carbon–carbon double bond near the beginning of the hydrocarbon chain.
This structure gives Isophytol excellent compatibility with oils, resins, waxes, and nonpolar organic solvents while making it practically insoluble in water.
Unlike saturated long-chain alcohols such as 1-eicosanol, Isophytol remains liquid at room temperature because its branched structure and double bond reduce crystal packing efficiency.

OCCURRENCE of ISOPHYTOL:
Isophytol has been found in two red algae species and more than 15 plant species.
Concentrations found have been low.

SYNTHESIS of ISOPHYTOL:
Isophytol can be synthesized in six steps from pseudoionone and propargyl alcohol.
Total synthesis begins with the combination of acetylene and acetone to produce 3-methyl-1-butyn-3-ol.
Hydrogenation by palladium catalysis results in 3-methyl-1-buten-3-ol.

Reaction with diketene or acetic acid ester creates the acetoacetate; thermal reaction leads to 2-methyl-2-hepten-6-one.
The steps of adding acetylene and then isopropenyl methyl ether and hydrogenating the product are done twice (this involves an intermediate of pseudoionone); then acetylene is added to create dehydroisophytol.
Hydrogenation results in Isophytol.

HAPPEN of ISOPHYTOL:
Isophytol occurs naturally in some plants (at least 15), such as jasmine ( Jasminum officinale ) and algae (2 species, such as Laurencia pinnatifida ).
There is no direct evidence for its formation as a decomposition product of chlorophyll , as some sources suggest.

EXTRACTION AND PRESENTATION of ISOPHYTOL:
Isophytol can be formed by transition metal-catalyzed addition of diethyl malonate to myrcene followed by acidification.
The entire chemical synthesis of Isophytol can begin with the addition of acetylene to acetone , yielding 2-methyl-3-butyn-2-ol.
This is reacted in the presence of a palladium catalyst to give 2-methylbut-3-en-2-ol , which is then reacted with either diketene or acetic acid esters to yield acetoacetate.

The latter is then thermally reacted with 6-methyl-5-hepten-2-one.
Alternatively, 2-methylbut-3-en-2-ol can be reacted with 2-methoxypropene to give 6-methyl-5-hepten-2-one.
In a third synthetic route, isoprene hydrochloride can be reacted with acetone in the presence of an alkaline condensing agent or an organic base as a catalyst to give 6-methyl-5-hepten-2-one.

6-Methyl-5-hepten-2-one is then reacted with acetylene to give dehydrolinalool , whereupon 2-methoxypropene is added to produce pseudoionone.
The three double bonds are hydrated to give 6,10-dimethyl-2-undecanone , which is reacted with acetylene to give 3,7,11-trimethyl-1-dodecin-3-ol.
2-Methoxypropene is added to form 6,10-14-trimethyl-4,5-pentadecadien-2-one, which is hydrated to hexahydrofarnesylacetone.

This is again reacted with acetylene to give 3,7,11,15-tetramethyl-1-hexadecin-3-ol ( dehydroisophytol ), which is finally hydrated to give isophytol.
Racemic mixtures of isomers can be prepared from linalool and citral.
Synthesis from pseudoionone and propargyl alcohol is also possible.

PHYSICAL and CHEMICAL PROPERTIES of ISOPHYTOL:
Chemical Formula: C20H40O
Molar Mass: 296.539 g·mol−1
Appearance: Colorless viscous liquid
Density: 0.8458 g/cm3 (20 °C)
Boiling Point: 334.88 °C (634.78 °F; 608.03 K)
Solubility in Water: Poor
Solubility in Other Solvents: Very soluble in benzene, diethyl ether, and ethanol
Chemical Name: Isophytol
IUPAC Name: 3,7,11,15-Tetramethylhexadec-2-en-1-ol
Common Name: Isophytol

CAS Number: 505-32-8
EC Number: 208-009-6
Molecular Formula: C₂₀H₄₀O
Molecular Weight: 296.53 g/mol
PubChem CID: 5280727
ChemSpider ID: 4444387
Chemical Class: Diterpene alcohol, Unsaturated terpene alcohol
Appearance: Colorless to pale yellow oily liquid
Physical State: Liquid
Physical state: Liquid
Appearance: Colorless to pale yellow oily liquid

Color: Colorless to pale yellow
Odor: Mild, faint characteristic odor
Molecular formula: C₂₀H₄₀O
Molecular weight: 296.53 g/mol
Boiling point: Approximately 188–190°C (2–3 mmHg)
Melting point: Approximately −15°C
Density: 0.84–0.85 g/cm³ (20°C)
Vapor pressure: Very low
Flash point: Approximately 170°C

Autoignition temperature: Approximately 290°C
Water solubility: Practically insoluble
Solubility in ethanol: Soluble
Solubility in acetone: Soluble
Solubility in ether: Soluble
Solubility in hydrocarbon solvents: Soluble
Refractive index: 1.460–1.462
Log P: Approximately 7–8
Molecular Weight: 296.5 g/mol
XLogP3-AA: 7.8

Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Rotatable Bond Count: 13
Exact Mass: 296.307915895 Da
Monoisotopic Mass: 296.307915895 Da
Topological Polar Surface Area: 20.2 Ų
Heavy Atom Count: 21
Formal Charge: 0
Complexity: 259
Isotope Atom Count: 0

Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 3
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Covalently-Bonded Unit Count: 1
Compound Is Canonicalized: Yes
ECHA EINECS - REACH Pre-Reg: 208-008-8
FDA UNII: A831ZI6VIM
Nikkaji Web: J6.223E
Beilstein Number: 1783243
MDL: MFCD00048380

CoE Number: 10233
XlogP3-AA: 7.80 (est)
Molecular Weight: 296.53800000
Formula: C20 H40 O
Appearance: colorless clear viscous liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity: 0.84700 to 0.85300 @ 25.00 °C.
Pounds per Gallon - (est).: 7.048 to 7.098
Refractive Index: 1.45700 to 1.46200 @ 20.00 °C.

Boiling Point: 303.00 to 309.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.000014 mmHg @ 25.00 °C. (est)
Flash Point: 275.00 °F. TCC ( 135.00 °C. )
logP (o/w): 8.067 (est)
Soluble in: alcohol
Soluble in: water, 0.003893 mg/L @ 25 °C (est)
Insoluble in: water
Molecular Formula / Molecular Weight: C20H40O = 296.54
Physical State (20 deg.C): Liquid

Storage Temperature: Room Temperature (Recommended in a cool and dark place, <15°C)
CAS RN: 505-32-8
Reaxys Registry Number: 1783243
PubChem Substance ID: 87571533
SDBS (AIST Spectral DB): 2789
Merck Index (14): 5198
MDL Number: MFCD00048380
CBNumber: CB7388617
Molecular Formula: C20H40O
Molecular Weight: 296.53

MDL Number: MFCD00048380
MOL File: 505-32-8.mol
Melting Point: 43.4°C (estimate)
Boiling Point: 309 °C(lit.)
Density: 0.841 g/mL at 25 °C(lit.)
Refractive Index: n20/D 1.457(lit.)
FLAVIS Number: 02.168 | Isophytol
Flash Point: >230 °F
Storage Temperature: 2-8°C, stored under nitrogen
Solubility: soluble in Chloroform

pKa: 14.51±0.29(Predicted)
Form: clear liquid
Color: Colorless to Light yellow
Specific Gravity: 0.84
Odor: at 100.00 %. mild floral herbal green
Odor Type: floral
Biological Source: synthetic
Water Solubility: Practically insoluble
Merck: 14,5198
BRN: 1783243

Stability: Stable. Incompatible with strong oxidizing agents.
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3
InChIKey: KEVYVLWNCKMXJX-UHFFFAOYSA-N
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C=C
LogP: 8.8 at 25℃
CAS DataBase Reference: 505-32-8(CAS DataBase Reference)
EWG's Food Scores: 1
FDA UNII: A831ZI6VIM
NIST Chemistry Reference: Isophytol(505-32-8)
EPA Substance Registry System: 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl- (505-32-8)

UNSPSC Code: 12352100
NACRES: NA.22
Empirical Formula (Hill Notation): C20H40O
CAS Number: 505-32-8
Molecular Weight: 296.53
UNSPSC Code: 12352100
NACRES: NA.22
PubChem Substance ID: 57651675
EC Number: 208-008-8

Beilstein/REAXYS Number: 1783243
MDL Number: MFCD00048380
Assay: ≥97.0%
Form: liquid
Physical State: liquid, clear, viscous
Color: colorless
Odor: No data available
Melting Point/Freezing Point: -79 °C - OECD Test Guideline 102

Initial Boiling Point and Boiling Range: 309 °C
Flammability (Solid, Gas): No data available
Upper/Lower Flammability or Explosive Limits: No data available
Flash Point: 173 °C - closed cup
Autoignition Temperature: 230 °C
Decomposition Temperature: No data available
pH: No data available
Viscosity, Kinematic: 90,5 mm2/s at 20 °C
Viscosity, Dynamic: 76,3 mPa.s at 20 °C
Water Solubility: 0,0058 g/l at 25 °C - OECD Test Guideline 105

Partition Coefficient: n-octanol/water: log Pow: 8,8 at 25 °C
Vapor Pressure: 0,002 hPa at 60 °C
Density: 0,841 g/mL at 25 °C
Relative Density: No data available
Relative Vapor Density: No data available
Particle Characteristics: No data available
Explosive Properties: No data available
Oxidizing Properties: none
Other Safety Information: No data available
Molecular Weight: 296.53
Exact Mass: 296.53

BRN: 1783243
EC Number: 208-008-8
UNII: A831ZI6VIM
NSC Number: 93744
DSSTox ID: DTXSID2025474
Color/Form: Oily liquid
HScode: 2905290000
PSA: 20.2
XLogP3: 8.23 (est)
Appearance: clear to yellow oily liquid

Density: 0.8519 g/cm3 @ Temp: 20 °C
Melting Point: <25 °C
Boiling Point: 107-110 °C @ Press: 0.01 Torr
Flash Point: >230 °F
Refractive Index: 1.456
Water Solubility: Practically insoluble in water
Storage Conditions: Container: tightly closing; high-grade stainless steel, coated steel
Vapor Pressure: 5.8X10-10 mm Hg at 25 deg C (extrapolated)
Henrys Law Constant: Henry's Law constant = 6.9X10-4 atm-cu m/mole at 25 °C (est)
Experimental Properties: Hydroxyl radical reaction rate constant = 5.2X10-11 cu cm/molecule-sec at 25 °C (est)

FIRST AID MEASURES of ISOPHYTOL:
-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 ISOPHYTOL:
-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 ISOPHYTOL:
-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 ISOPHYTOL:
-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 ISOPHYTOL:
-Conditions for safe storage, including any incompatibilities:
*Storage conditions:
Tightly closed. 
Dry.

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

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