isooctyl acetate

Isooctyl acetate, also known as acetic acid isooctyl ester or 6-methylheptyl acetate, is an ester with the molecular formula C₁₀H₂₀O₂. This compound is recognized for its fruity and sweet estery odor, typical of many acetate esters. Its appearance is consistent with that of a clear liquid, typical for such solvents and fragrance ingredients. The substance is identified by several synonyms, including 1-heptanol, 6-methyl-, acetate, and iso octanol acetate among others. Isooctyl acetate is listed in controlled-vocabulary databases such as PubChem, which details its chemical structure and properties. It is generally sourced through chemical synthesis involving acetic acid esters and branched-chain alcohols and occurs naturally, for example, in pummelo fruits, contributing to their characteristic aroma.

Biologically, isooctyl acetate is found in pummelo, where it plays a role in the fruit's natural aroma profile. Its primary commercial application is as a fragrance agent in perfumery and related products, valued for its fruity scent. The compound’s usage in fragrancing complies with the IFRA (International Fragrance Association) Code of Practice standards (Global), which provide guidelines for safe use levels consistent with consumer safety. Although structurally suitable as a flavor additive, isooctyl acetate is not recommended for flavor use. Its physicochemical profile supports formulation stability in perfumery, with characteristics that complement other ester fragrances.

Isooctyl acetate has a boiling point range of approximately 195 to 196°C at standard atmospheric pressure, suggesting moderate volatility suitable for fragrance applications. Its flash point is recorded at 78°C (171°F), indicating it is combustible but manageable under standard manufacturing conditions. The compound possesses a logP estimated value of 3.686, reflecting moderate lipophilicity and limited water solubility, measured at about 38.59 mg/L at 25°C. Its vapor pressure at 25°C is relatively low (0.413 mmHg), contributing to sustained aroma release. Isooctyl acetate dissolves readily in alcohol solvents, a property beneficial for incorporation into various fragrance formulations. Collectively, these properties enable effective sensory performance and compatibility in complex mixtures.

(IUPAC):	Atomic Weights of the Elements 2011 (pdf)
Videos:	The Periodic Table of Videos
tgsc:	Atomic Weights use for this web site
(IUPAC):	Periodic Table of the Elements
HMDB (The Human Metabolome Database):	HMDB32070
FooDB:	FDB008780
VCF-Online:	VCF Volatile Compounds in Food
ChemSpider:	View

Safety information

Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for isooctyl acetate flavor usage levels up to:
	not for flavor use.

Safety references

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA Substance Registry Services (TSCA):31565-19-2

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :169321

National Institute of Allergy and Infectious Diseases:Data

6-methylheptyl acetate

Chemidplus:0031565192

EPA/NOAA CAMEO:hazardous materials