Methyl octanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol.
Definition
Methyl octanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol. It has a role as a metabolite. It is a fatty acid methyl ester and an octanoate ester.
Source: PubChem
US FDA substance register · UNII 7MO740X6QL · registered name Methyl octanoate · single chemical substance
Cosmetic roles
Safety & regulatory references
Not classified under Korea’s toxic-substance GHS list · existing chemical substance
More data — names, identifiers, properties, test records, literature
Names & identifiers
- CAS No.chemical registry number
- 111-11-5
- EC No.EU chemical inventory number
- 203-835-0
- DTXSIDUS EPA chemical ID
- DTXSID2026864
- DTXCIDUS EPA compound ID
- DTXCID606864
- IUPAC
- Methyl octanoate
- Molecular formula
- C9H18O2
- Molecular weight
- 158.241 g/mol
Measured properties
- Appearance
- Methyl octanoate appears as a colorless liquid. Insoluble in water and about the same density as water. Used to make other chemicals. · Liquid
- Odour
- POWERFUL, WINEY, FRUITY, AND ORANGE-LIKE ODOR
- Boiling point
- 192.9 °C @ 760 mm Hg · 194.00 to 195.00 °C. @ 760.00 mm Hg
- Melting point
- -40 °C
- Solubility
- Insoluble in water, very soluble in alcohol, ether · In water, 64.4 mg/l @ 20 °C
- Density
- 0.8775 @ 20 °C/4 °C · 0.875-0.890
- Melting/freezing point
- -40 ℃
- Initial boiling point and range
- 193 ℃
- Flash point
- 72 ℃
- Vapour pressure
- 0.5 ㎜Hg (25 C)
- Vapour density
- 5.46 ()
- Relative density
- 0.8775
- n-Octanol/water partition coefficient (Kow)
- 3.32
- Viscosity
- 1.28 cP (25 C)
- Molecular weight
- 158.24
Values measured on the substance itself. The KOSHA data are a reference for writing and reviewing safety data sheets, not a specification for a commercial raw material.
Source: PubChem · KOSHA safety data sheets (Korea)
What products actually use it for
What the 8 products reported to the US EPA with this ingredient use it for. Products outside cosmetics are included, so the top few rows are its main uses.
- Fragrance3
- Softener and conditioner2
- Flavouring and nutrient2
- Intermediate1
Source: US EPA CompTox dashboard
Irritation and sensitisation studies
3 skin studies and 1 eye studies are on record.
The study conclusions largely agree (100%). These tests are on the raw material itself; irritation at the amount in a finished product is a different question.
See all 4 studies
- Category 6.3A (Category 2)
Skin Irritation · Read Across - Classification not possible
Skin Irritation · Screening - Classification not possible
Skin Sensitization · Screening - Classification not possible
Eye Irritation · Screening
Source: US EPA CompTox dashboard
Linked databases 17
- Australian Industrial Chemicals Inventory (AICIS)
- ChEBI
- ChEMBL
- China inventory of existing ingredients (IECIC)
- EU CosIng ingredient list 2
- Korea Cosmetic Association ingredient dictionary
- Korea toxic substances GHS register (NIER)
- KOSHA safety data sheets (Korea)
- MFDS (Korea) cosmetic ingredient register 2
- NIST Chemistry WebBook
- PubChem 2
- UniChem cross-reference IDs
- US EPA CompTox dashboard 2
- US EPA DSSTox chemical database
- US FDA substance registration (GSRS)
- US FDA Unique Ingredient Identifier (UNII)
- Wikidata