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allyl butyrate

Chemical Structure

General Material Information

Preferred name allyl butyrate
Trivial Name Allyl butyrate
Short Description 2-propenyl butanoate
Formula C7 H12 O2
CAS Number 2051-78-7
FEMA Number 2021
Flavis Number 9.054
ECHA Number 218-129-8
FDA UNII DH3T4NN0KO
Nikkaji Number J35.109A
Beilstein Number 1751642
MDL MFCD00009395
COE Number 280
xLogP3-AA 1.60 (est)
NMR Predictor External link
JECFA Food Flavoring 2 allyl butyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 2051-78-7 ; ALLYL BUTYRATE
Synonyms
  • 2-propen-1-yl butanoate
  • 2-propenyl butanoate
  • 2-propenyl butyrate
  • allyl butanoate
  • allyl N-butyrate
  • butanoic acid 2-propenyl ester
  • butanoic acid, 2-propen-1-yl ester
  • butyric acid allyl ester
  • butyric acid, allyl ester
  • prop-2-en-1-yl butanoate
  • prop-2-enyl butanoate
  • vinyl carbinyl butyrate
  • allyl butyrate (prop-2-enyl butanoate)
  • Butanoic acid, 2-propenyl ester
  • 2-Propenyl butanoate
  • NSC 18600

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

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Perfumer & Flavorists Start search
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PubMeb Start search
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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):HMDB40591
FooDB:FDB020374
Export Tariff Code:2915.60.5000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 128.1710357666
Specific gravity @ 25 °C
Pounds per Gallon 7.464 to 7.506
Refractive Index 1.412 to 1.418 @ 20 °C
Boiling Point 142 to 143°C @ 760 mm Hg
Boiling Point 44 to 45°C @ 15 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 4.443 mmHg @ 25 °C
Flash Point TCC Value 45.56 °C TCC
logP (o/w) 2.109 est
Solubility
alcohol Yes
water, 1233 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
sweet, pungent, fruity, green, pineapple, waxy, tropical
General comment At 10.00 % in dipropylene glycol. sweet pungent fruity green pineapple waxy tropical
Mosciano, Gerard P&F 14, No. 6, 47, (1989) Sweet pungent fruity green pineapple, with waxy tropical nuances
Flavor Type: Green
fruity, green, tropical, sweet, fermented, waxy
Mosciano, Gerard P&F 14, No. 6, 47, (1989) At 10.00 ppm. Fruity green tropical with sweet fermented waxy nuances

Occurrences

Potential Uses

Applications
Odor purposes Apple, Apricot, Green, Peach, Pineapple
Flavoring purposes Fruit tropical fruit
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 10 - Flammable.
R 21/22 - Harmful in contact with skin and if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 250 mg/kg
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Toxicology and Applied Pharmacology. Vol. 6, Pg. 378, 1964.

Dermal Toxicity:
skin-rabbit LD50 530 mg/kg
Food and Cosmetics Toxicology. Vol. 15, Pg. 613, 1977.

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 butyrate usage levels up to:
2.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.01 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA):
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: 0.5000030.00000
beverages(nonalcoholic): -1.20000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.500001.00000
fruit ices: 0.500001.00000
gelatins / puddings: -1.00000
granulated sugar: --
gravies: --
hard candy: -1.30000
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):2051-78-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :16324
National Institute of Allergy and Infectious Diseases:Data
SCCNFP:opinion
WGK Germany:3
prop-2-enyl butanoate
Chemidplus:0002051787
RTECS:ES5775000 for cas# 2051-78-7