allyl octanoate

Allyl octanoate is an organic ester compound with the molecular formula C11H20O2, known for its distinctive waxy, fruity aroma reminiscent of pineapple and tropical fruits. This substance, also called allyl caprylate or octanoic acid allyl ester, is a colorless liquid used widely in the flavor and fragrance industries. Its sensory profile includes fatty and green notes, making it valuable for apple, banana, bubble gum, and tropical fruit flavorings. Allyl octanoate is listed in the PubChem database, providing authoritative chemical and structural information. It is typically obtained via esterification of octanoic acid with allyl alcohol and occurs naturally in certain botanical sources such as the Passiflora mucronata flower.

Allyl octanoate is found naturally in the Passiflora mucronata flower, contributing to its fruity scent. Its primary applications are as a flavoring and fragrance agent, where it imparts fatty, fruity, and pineapple-like aromas. It is widely used in flavor formulations to replicate or enhance scents of apple, banana, bubble gum, and various tropical fruits. In perfumery, it functions as a perfuming agent providing long-lasting waxy and fruity notes. Usage recommendations adhere to standards such as FEMA (US), ensuring safe application levels in consumable products and fragrances.

Allyl octanoate is a moderately hydrophobic ester with an estimated octanol-water partition coefficient (logP) of approximately 4.15, indicating good solubility in lipophilic media and limited solubility in water (about 14.5 mg/L at 25 °C). It is a colorless liquid with a specific gravity around 0.87 to 0.88 at room temperature and a refractive index ranging from 1.425 to 1.434 at 20 °C. The boiling point under reduced pressure (5.5 mm Hg) is 87 to 88 °C. Its vapor density is 6.3, and the estimated flash point is about 79 °C (174 °F). These properties influence its volatility, stability, and suitability for inclusion in flavor and fragrance formulations where controlled release and aroma persistence are desired.

(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
CHEMBL:	View
HMDB (The Human Metabolome Database):	HMDB40593
FooDB:	FDB020379
Export Tariff Code:	2915.90.0000
VCF-Online:	VCF Volatile Compounds in Food
ChemSpider:	View

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 22 - Harmful if swallowed. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 20/21 - When using do not eat, drink or smoke. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
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:
oral-rat LD50 570 mg/kg Food and Cosmetics Toxicology. Vol. 16, Pg. 643, 1978.
Dermal Toxicity:
skin-rabbit LD50 620 mg/kg Food and Cosmetics Toxicology. Vol. 16, Pg. 643, 1978.
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
IFRA Purity Specification:
Recommendation for allyl octanoate usage levels up to:
	6.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU):		0.01 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA):		1.30 (μg/capita/day)
Structure Class:		II
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:		-	4.00000
beverages(nonalcoholic):		-	1.70000
beverages(alcoholic):		-	-
breakfast cereal:		-	-
cheese:		-	-
chewing gum:		-	-
condiments / relishes:		-	-
confectionery froastings:		-	-
egg products:		-	-
fats / oils:		-	-
fish products:		-	-
frozen dairy:		-	3.30000
fruit ices:		-	3.30000
gelatins / puddings:		-	0.10000
granulated sugar:		-	-
gravies:		-	-
hard candy:		-	5.10000
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):

EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF) View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 200, Revision 1 (FGE.200 Rev.1): 74 a,ß-unsaturated aliphatic aldehydes and precursors from chemical subgroup 1.1.1 of FGE.19 View page or View pdf

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA Substance Registry Services (TSCA):4230-97-1

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :20219

National Institute of Allergy and Infectious Diseases:Data

SCCNFP:opinion

WGK Germany:3

prop-2-enyl octanoate

Chemidplus:0004230971

RTECS:RH0365000 for cas# 4230-97-1