octyl octanoate

Octyl octanoate is a synthetic ester formed from octanol and octanoic acid, represented by the chemical formula C₁₆H₃₂O₂. It appears as a clear, oily liquid with a distinctive fruity odor, often described as coconut and fruity at pure concentrations. Known also as octyl caprylate, this compound is part of the ester family, widely recognized for its use in flavor and fragrance formulations. It is listed under various identifiers in chemical registries such as PubChem and is derived industrially through esterification processes. Its moderate molecular weight and hydrophobic character contribute to its role as a scent and flavor enhancer. Controlled-vocabulary link: PubChem Octyl octanoate.

Octyl octanoate naturally occurs in small quantities in some plant-derived oils, such as the fruit oil of Heracleum paphlagonicum and in plum fruit extracts. It is valued in the flavor and fragrance industries for its fruity notes, often used to impart cherry and plum aromas in complex formulations. Additionally, octyl octanoate functions as an emollient in skincare, providing skin conditioning properties. Its use levels and safety evaluations are supported under FEMA (US) guidelines for flavoring substances, ensuring adherence to recognized industry standards and regulatory compliance. The compound finds application in both food flavorings and cosmetic products due to its favorable sensory and physicochemical profile.

Octyl octanoate is characterized by a molecular weight of approximately 256.43 g/mol and a molecular formula of C₁₆H₃₂O₂. It has a melting point near -17 to -18°C and a boiling range of 306 to 307°C at atmospheric pressure, highlighting its stability under common formulation conditions. Its specific gravity at 25°C is measured at 0.859, indicating a relatively low density. The compound exhibits a low vapor pressure around 0.001 mmHg at 25°C, suggesting limited volatility. Its estimated log P value is about 6.9, reflecting significant hydrophobicity and lipophilicity, enhancing its solubility in alcohol but limited water solubility (approx. 0.06 mg/L). These properties influence its use in fragrances and flavors, particularly where sustained release and oil-miscibility are required.

	octyl octanoate
NIST Chemistry WebBook:	Search Inchi
Canada Domestic Sub. List:	2306-88-9
Pubchem (cid):	61294
Pubchem (sid):	135017438
Pherobase:	View

(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
FDA Substances Added to Food (formerly EAFUS):	View
HMDB (The Human Metabolome Database):	HMDB33166
FooDB:	FDB011175
Typical G.C.
VCF-Online:	VCF Volatile Compounds in Food
ChemSpider:	View

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
None - None found.
S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes.
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:
flavor and 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 octyl octanoate usage levels up to:
	6.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU):		0.03 (μg/capita/day)
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 3
Click here to view publication 3
		average usual ppm	average maximum ppm
baked goods:		0.50000	2.00000
beverages(nonalcoholic):		0.50000	1.00000
beverages(alcoholic):		-	-
breakfast cereal:		-	-
cheese:		-	-
chewing gum:		-	-
condiments / relishes:		-	-
confectionery froastings:		-	-
egg products:		-	-
fats / oils:		-	-
fish products:		-	-
frozen dairy:		0.50000	1.00000
fruit ices:		0.50000	1.00000
gelatins / puddings:		-	-
granulated sugar:		-	-
gravies:		-	-
hard candy:		0.50000	2.00000
imitation dairy:		-	-
instant coffee / tea:		-	-
jams / jellies:		-	-
meat products:		-	-
milk products:		-	-
nut products:		-	-
other grains:		-	-
poultry:		-	-
processed fruits:		-	-
processed vegetables:		-	-
reconstituted vegetables:		-	-
seasonings / flavors:		-	-
snack foods:		-	-
soft candy:		-	-
soups:		-	-
sugar substitutes:		-	-
sweet sauces:		-	-

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 2, Revision 1 (FGE.02) : Branched- and straight-chain aliphatic saturated primary alcohols and related esters of primary alcohols and straight-chain carboxylic acids and one straight-chain aldehyde from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) View page or View pdf

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA Substance Registry Services (TSCA):2306-88-9

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :61294

National Institute of Allergy and Infectious Diseases:Data

WGK Germany:nwg

octyl octanoate

Chemidplus:0002306889