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allyl octanoate

Chemical Structure

General Material Information

Preferred name allyl octanoate
Trivial Name Allyl octanoate
Short Description allyl caprylate
Formula C11 H20 O2
CAS Number 4230-97-1
FEMA Number 2037
Flavis Number 9.119
ECHA Number 224-184-9
FDA UNII 17ZH17CKME
Nikkaji Number J34.612H
Beilstein Number 1768774
MDL MFCD00038343
COE Number 400
xLogP3-AA 3.80 (est)
NMR Predictor External link
JECFA Food Flavoring 5 allyl octanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 4230-97-1 ; ALLYL OCTANOATE
Synonyms
  • AllOCOHep
  • allyl caprylate
  • allyl N-caprylate
  • allyl octylate
  • octanoic acid 2-propenyl ester
  • octanoic acid allyl ester
  • octanoic acid, 2-propen-1-yl ester
  • octanoic acid, 2-propenyl ester
  • octanoic acid, allyl ester
  • prop-2-en-1-yl octanoate
  • prop-2-enyl octanoate
  • 2-propenyl octanoate
  • 2-propenyl octylate
  • NSC 32645
  • 2-Propenyl octanoate

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Other Information

(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

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 184.27879333496
Specific gravity @ 25 °C
Pounds per Gallon 7.256 to 7.322
Specific gravity @ 20 °C
Pounds per Gallon 7.298 to 7.364
Refractive Index 1.432 to 1.434 @ 20 °C
Refractive Index 1.425 to 1.433 @ 20 °C
Boiling Point 87 to 88°C @ 5.5 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 0.054 mmHg @ 25 °C
Vapor Density 6.3
Flash Point TCC Value 78.89 °C TCC
logP (o/w) 4.147 est
Solubility
alcohol Yes
water, 14.54 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Waxy
waxy, fruity, green, tropical, pineapple, watercress, metallic, fatty, soapy, sweet
Odor strength medium
Substantivity 8 hour(s) at 100.00 %
Luebke, William tgsc, (2021) At 100.00 %. waxy fruity green tropical pineapple watercress metallic fatty soapy
Mosciano, Gerard P&F 17, No. 1, 41, (1992) Fatty and waxy, sweet, fruity pineapple-like with a green tropical nuance
Flavor Type: Fatty
fatty, fruity, green, earthy, tropical, watercress, greasy, fruit dried fruit, pineapple
Luebke, William tgsc, (2021) Fatty fruity green earthy tropical watercress greasy dried fruit
Mosciano, Gerard P&F 17, No. 1, 41, (1992) At 10.00 ppm. Fatty, fruity, pineapple tropical-like

Occurrences

Potential Uses

Applications
Odor purposes Apple, Banana, Bubble gum, Pineapple
Flavoring purposes Fruit tropical fruit
Cosmetic purposes Perfuming agents

Safety Information

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 ppmaverage 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