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phenethyl isobutyrate

Chemical Structure

General Material Information

Preferred name phenethyl isobutyrate
Trivial Name 2-Phenylethyl isobutyrate
Short Description propanoic acid, 2-methyl-, 2-phenylethyl ester
Formula C12 H16 O2
CAS Number 103-48-0
FEMA Number 2862
ECHA Number 203-116-1
FDA UNII QRZ4RE7DCL
Nikkaji Number J36.971C
Beilstein Number 2330243
MDL MFCD00026441
COE Number 302
NMR Predictor External link
JECFA Food Flavoring 992 phenethyl isobutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 103-48-0 ; PHENETHYL ISOBUTYRATE
Synonyms
  • benzyl carbinol isobutyrate
  • benzyl carbinyl 2-methyl propanoate
  • benzyl carbinyl isobutyrate
  • benzylcarbinol isobutyrate
  • benzylcarbinyl 2-methylpropanoate
  • benzylcarbinyl isobutyrate
  • iso butyric acid phenethyl ester
  • iso butyric acid phenyl ethyl ester
  • iso butyric acid, phenethyl ester
  • 2-methyl propanoic acid 2-phenethyl ester
  • 2-methyl propanoic acid 2-phenyl ethyl ester
  • phenethyl 2-methyl propanoate
  • phenethyl 2-methyl propionate
  • phenethyl 2-methylpropanoate
  • phenethyl 2-methylpropionate
  • phenethyl isobutyrate FCC (natural)
  • phenethyl isobutyrate natural
  • phenethylisobutyrate
  • 2-phenyl ethyl 2-methyl propanoate
  • 2-phenyl ethyl 2-methyl propionate
  • phenyl ethyl iso butyrate
  • phenyl ethyl isobutyrate
  • 2-phenyl ethyl isobutyrate
  • beta- phenyl ethyl isobutyrate
  • phenyl ethyl isobutyrate FCC
  • phenyl ethyl isobutyrate natural
  • 2-phenylethyl 2-methylpropanoate
  • 2-phenylethyl 2-methylpropionate
  • phenylethyl isobutyrate
  • 2-phenylethyl isobutyrate
  • propanoic acid, 2-methyl-, 2-phenylethyl ester
  • 2-phenylethyl 2-methylpropanoate
  • Isobutyric acid, phenethyl ester
  • 2-Phenylethyl isobutyrate
  • β-Phenylethyl isobutyrate
  • 2-Phenylethyl 2-methylpropionate
  • β-Phenylethyl 2-methylpropionate
  • β-Phenethyl isobutyrate
  • β-Phenylethyl butanoate
  • 2-Methylpropanoic acid 2-phenylethyl ester

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
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB35015
FooDB:FDB013620
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 8.213 to 8.238
Specific gravity @ 20 °C
Pounds per Gallon 8.214 to 8.281
Refractive Index 1.485 to 1.49 @ 20 °C
Acid Value 1 max KOH/g
Vapor Pressure 0.01 mmHg @ 25 °C
Flash Point TCC Value 108.33 °C TCC
logP (o/w) 3.161 est
Shelf life 24 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
alcohol Yes
fixed oils Yes
paraffin oil Yes
water, 51.02 mg/L @ 25 °C (est) Yes
Stability
acid cleaner Unspecified
alcoholic lotion Unspecified
antiperspirant Unspecified
bleach Unspecified
deo stick Unspecified
detergent perborate Unspecified
fabric softener Unspecified
hard surface cleaner Unspecified
liquid detergent Unspecified
shampoo Unspecified
soap Unspecified

Organoleptic Properties

Odor Type: Floral
floral, fruity, rose tea rose, peach, honey, yeasty, balsamic, waxy, rose
Odor strength medium
Substantivity 164 hour(s) at 100.00 %
Luebke, William tgsc, (1983) At 100.00 %. floral fruity rose tea rose peach pastry
Mosciano, Gerard P&F 25, No. 4, 71, (2000) At 1.00 %. Heavy fruity, honey and yeasty, with balsamic nuances and waxy rosy floral notes on dry out
Flavor Type: Honey
honey, floral, aldehydic
Mosciano, Gerard P&F 25, No. 4, 71, (2000) At 1.00 - 10.00 ppm. Heavy, honey, floral, aldehydic with floral nuances
Useful in: fruity red, fruity tropical, sweet others, alcoholics. Sweet, Fruity, Honey, Floral, Pear, Wine
General comment FRUITY,STRAWBERRY,PINEAPPLE,PEAR

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)
Acute toxicity, Oral (Category 4), H302
GHS Label elements, including precautionary statements
Pictogramexclamation-mark.jpg
Signal word Warning
Hazard statement(s)
H302 - Harmful if swallowed
Precautionary statement(s)
P264 - Wash skin thouroughly after handling.
P270 - Do not eat, drink or smoke when using this product.
P301 + P312 - IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P330 - Rinse mouth.
P501 - Dispose of contents/ container to an approved waste disposal plant.
Human Experience:
2 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
gavage-rat LD50 [sex: M,F] 5137 mg/kg
6 Value based on specific gravity = 0.98790.
(Shelanski & Moldovan, 1971b)

oral-rat LD50 5200 mg/kg
Food and Cosmetics Toxicology. Vol. 16, Pg. 847, 1978.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 16, Pg. 847, 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
Recommendation for phenethyl isobutyrate usage levels up to:
10.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 19.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 60.00 (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: -11.00000
beverages(nonalcoholic): -3.40000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -4.00000
fruit ices: -4.00000
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):103-48-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7655
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
2-phenylethyl 2-methylpropanoate
Chemidplus:0000103480
RTECS:NQ5435000 for cas# 103-48-0