CAS 112-14-1 Octyl Acetate (HCID 8164)

Names & identifiers

Preferred name: Octyl Acetate
IUPAC: octyl acetate
English name: Acetic acid octyl ester
Molecular formula: C10H20O2
Molecular weight: 172.26

Names & synonyms

Octyl acetate112-14-1n-Octyl acetateAcetic acid, octyl esterCaprylyl acetateOctyl ethanoaten-Octanyl acetateOctyl alcohol acetateOctyl acetate, normalFEMA No. 2806DTXSID8044202X0FN2J413S

Show more names

FEMA 2806ACETATE C-8OCTANYL ACETATEAcO-8C-OHn Acetate

NSC-67348DTXCID6024202CHEBI:87495RefChem:167871203-939-6Acetic acid octyl ester1-Octyl acetate1-Octanol acetate

Database identifiers

CAS: 112-14-1
PubChem CID: 8164
DTXSID: DTXSID8044202
ChEMBL: CHEMBL2228456
ChEBI: CHEBI:87495
UNII: X0FN2J413S
EC Number: 203-939-6
Nikkaji: J1.992E

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 12
Formal charge: 0
Complexity: 110

Physicochemical properties

Melting point: -38.5 °C · -38.5°C
Boiling point: 211 °C · 211 °C(lit.)
Density: 0.868 · 0.868
vapor density: 5.9 · 5.9 (vs air)
vapor pressure: 29.1 Pa · 29.1Pa at 25℃
FEMA: 2806 · 2806 | OCTYL ACETATE
refractive index: 20 · n20/D 1.418(lit.)
FLAVIS Number: 9.007 · 09.007 | Octyl acetate
Flash point: 187 °F · 187 °F
solubility: Very slightly soluble in water, soluble in alcohol and oils.
form: Liquid
Specific Gravity: 0.87 · 0.87
color: Clear colorless
Odor: orange-jasmine odor
explosive limit: 8.14 % · 8.14%
Odor Type: floral
biological source: synthetic
Viscosity: 13.72 mm2/s · 13.72mm2/s
Water Solubility: 33.69 mg/L · 33.69mg/L at 25℃
JECFA Number: 130 · 130
BRN: 1754554 · 1754554
Henry's Law Constant: 8.6 · 8.6×10-3 mol/(m3Pa) at 25℃, Yaws (2003)
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChIKey: YLYBTZIQSIBWLI-UHFFFAOYSA-N
SMILES: CCCCCCCCOC(C)=O
LogP: 3.81 · 3.81
CAS DataBase Reference: 112 · 112-14-1(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): OCTYL ACETATE
FDA UNII: 0 FN2J413S · X0FN2J413S
NIST Chemistry Reference: Acetic acid, octyl ester(112-14-1)
EPA Substance Registry System: Acetic acid, octyl ester (112-14-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08,GHS09
Signal word: Danger
Hazard statements: 227 · H227-H303
Precautionary statements: 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 2 · 2
RTECS: 1400000 · AJ1400000
Autoignition Temperature: 515 °F · 515 °F
TSCA: TSCA listed
HS Code: 29153900 · 29153900
Storage Class: 10 · 10 - Combustible liquids
Toxicity: 50 orl-rat: · LD50 orl-rat: 3000 mg/kg AMIHBC 10,61,54
REACH Registrations: Inactive

Safety & regulation

Safety data

wgk: 2
tsca: TSCA listed
rtecs: AJ1400000
hs_code: 29153900
Toxicity: LD50 orl-rat: 3000 mg/kg AMIHBC 10,61,54
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS08,GHS09
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H303
REACH Registrations: Inactive
Autoignition Temperature: 515 °F
Precautionary statements: P210e-P280a-P370+P378a-P403+P235-P501a

Chemistry & industry

Applications · 6 items

DescriptionOctyl acetate has a fruity odor reminiscent of neroli and jasmine with a fruity, slightly bitter taste suggestive of peach. May be synthesized by acetylation of the corresponding alcohol.

OccurrenceReported found in the essential oils of green tea, Heracleum giganteum L., orange peel, lemon peel, grapefruit peel, mandarin peel, Satsuma mandarin peel and pummelo peel. Also reported found in Ocimum basilicum varieties, wheaten bread, cheddar cheese, red wine, sparkling wine and nectarine.

UsesOctyl Acetate is a flavoring agent that is a colorless liquid with a fruity odor resembling orange and jasmine. It is miscible in alcohol, oils, and other organic solvents, and insoluble in water. It is obtained by chemical synthesis.

Uses1-Octyl Acetate is a component in essential oil extracts from Arnebia linearifolia which has been seen to promote antioxidant and antimicrobial activity. It is also a flavour ester contributing to products and foods requiring a fruity characteristic. Dyes and metabolites.

UsesOctyl acetate may be used as a reference standard for the determination of the analyte in wine samples and orange juice by chromatography based techniques.

General DescriptionOctyl acetate is one of the major constituents of the essential oils of Heracleum crenatifolium, oranges and grapefruit.