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phenethyl butyrate

Chemical Structure

General Material Information

Preferred name phenethyl butyrate
Trivial Name 2-Phenylethyl butanoate
Short Description butyric acid 2-phenylethyl ester
Formula C12 H16 O2
CAS Number 103-52-6
FEMA Number 2861
Flavis Number 9.168
ECHA Number 203-119-8
FDA UNII 02E08ZN98R
Nikkaji Number J77.613K
Beilstein Number 1955788
MDL MFCD00048718
COE Number 506
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 991 phenethyl butyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 103-52-6 ; PHENETHYL BUTYRATE
Synonyms
  • benzyl carbinyl butyrate
  • benzylcarbinyl butyrate
  • butanoic acid 2-phenyl ethyl ester
  • butanoic acid, 2-phenylethyl ester
  • butyric acid 2-phenylethyl ester
  • butyric acid phenethyl ester
  • butyric acid, phenethyl ester
  • phenethyl butanoate
  • 2-phenethyl butanoate
  • phenethyl butyrate natural
  • beta- phenethyl N-butanoate
  • phenethylbutyrate
  • 2-phenyl ethyl butanoate
  • phenyl ethyl butyrate
  • 2-phenyl ethyl butyrate
  • phenyl ethyl butyrate FCC
  • phenyl ethyl butyrate natural
  • 2-phenylethyl butanoate
  • 2-phenylethyl butyrate
  • phenylethyl-butyrate FCC
  • Phenethyl alcohol, butyrate
  • 2-Phenylethyl butyrate
  • 2-Phenylethyl butanoate
  • 2-Phenethyl butanoate
  • 2-Phenylethyl n-butyrate
  • NSC 406207

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

Google Scholar Start search
Google Books Start search
Google Patents Start search
Perfumer & Flavorists Start search
EU Patents Start search
PubMeb Start search
NCBI Start search

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
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB35014
FooDB:FDB013619
Export Tariff Code:2915.60.0000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 192.25791931152
Specific gravity @ 25 °C
Pounds per Gallon 8.229 to 8.296
Specific gravity @ 20 °C
Pounds per Gallon 8.247 to 8.314
Refractive Index 1.488 to 1.492 @ 20 °C
Acid Value 1 max KOH/g
Vapor Pressure 0.007 mmHg @ 25 °C
Vapor Density 6.6
Flash Point TCC Value 100 °C TCC
logP (o/w) 3.317 est
Solubility
alcohol Yes
dipropylene glycol Yes
water, very slightly Yes
water, 44.15 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Floral
musty, sweet, floral, yeasty, strawberry
Luebke, William tgsc, (1987) At 100.00 %. musty sweet floral yeast strawberry
Mosciano, Gerard P&F 15, No. 3, 51, (1990) Musty, sweet, floral with a slight yeasty nuance
Flavor Type: Fruity
fruity, floral, green, tropical, winey
Mosciano, Gerard P&F 15, No. 3, 51, (1990) At 25.00 ppm. Fruity, floral, green with a tropical winey nuance

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
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.
Human Experience:
8 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rabbit LDLo 2000 mg/kg
Journal of Economic Entomology. Vol. 48, Pg. 139, 1955.

oral-rat LD50 4600 ul/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 889, 1979.

Dermal Toxicity:
skin-rabbit LD50 > 5 ml/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 889, 1979.

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 phenethyl butyrate usage levels up to:
10.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 28.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 30.00 (μg/capita/day)
Structure Class: I
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: -13.00000
beverages(nonalcoholic): -3.20000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -8.90000
fruit ices: -8.90000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -13.00000
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):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to: Flavouring Group Evaluation 14 (FGE.14): Phenethyl alcohol, aldehyde, esters, and related phenylacetic acid esters from chemical group 15 (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

Flavouring Group Evaluation 53 (FGE.53): Consideration of phenethyl alcohol, aldehyde, acid and related acetals and esters evaluated by JECFA (59th meeting) structurally related to phenethyl alcohol, aldehyde, esters and related phenylacetic acid esters evaluated by EFSA in FGE.14 (2005) and one phenoxyethyl ester evaluated in FGE.23 (2006) (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

Flavouring Group Evaluation 14, Revision 1 (FGE.14Rev1): Phenethyl alcohol, aldehyde, acetals, carboxylic acid and related esters from chemical group 15 and 22 [1] - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 53, Revision 1 (FGE.53Rev1): Consideration of phenethyl alcohol, aldehyde, acid and related acetals and esters evaluated by JECFA (59th meeting) FGE.23Rev1 (2008)
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):103-52-6
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7658
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
2-phenylethyl butanoate
Chemidplus:0000103526
RTECS:ET5956200 for cas# 103-52-6