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3-phenyl propyl isobutyrate
3-phenylpropyl isobutyrate

Supplier Sponsors

Name:3-phenylpropyl 2-methylpropanoate
CAS Number: 103-58-2Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:203-125-0
FDA UNII:Y9O48YFN18
Nikkaji Web:J36.972A
Beilstein Number:2454387
MDL:MFCD00082227
CoE Number:303
XlogP3:3.60 (est)
Molecular Weight:206.28486000
Formula:C13 H18 O2
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome or firefox)
Category:flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:640 3-phenylpropyl isobutyrate
FLAVIS Number:09.428 (Old)
DG SANTE Food Flavourings:09.428 3-phenylpropyl isobutyrate
FEMA Number:2893 3-phenylpropyl isobutyrate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):103-58-2 ; 3-PHENYLPROPYL ISOBUTYRATE
FDA Regulation:
FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.98000 to 0.98300 @ 20.00 °C.
Pounds per Gallon - (est).: 8.164 to 8.189
Refractive Index:1.48500 to 1.48700 @ 20.00 °C.
Boiling Point: 282.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.002000 mmHg @ 25.00 °C. (est)
Flash Point:> 230.00 °F. TCC ( > 110.00 °C. )
logP (o/w): 3.710 (est)
Soluble in:
 alcohol
 water, 16.47 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: fruity
Odor Strength:medium
sweet fruity balsamic
Odor Description:at 100.00 %. sweet fruity balsam
sweet fruity juicy fruit honey tropical fermented sugar jammy osmanthus
Odor Description:at 1.00 %. sweet rich fruity, juicy fruit, honey, tropical fruity with fermented sugar, and jammy osmanthus like nuances
Mosciano, Gerard, (2009)
Flavor Type: fruity
sweet fruity ripe juicy blackberry blueberry fig grape fermented
Taste Description: at 10.00 ppm. sweet rich fruity, ripe juicy notes reminiscent of blackberry, blueberry, fig and grape, slightly fermented miso like nuances
Mosciano, Gerard, (2009)
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
Alfrebro
3-PHENYL PROPYL ISOBUTYRATE NATURAL
Odor: Sweet, Fruity, Balsam
Berjé
Phenyl Propyl iso Butyrate
Happening at Berje
BOC Sciences
For experimental / research use only.
3-Phenylpropyl Isobutyrate
Inoue Perfumery
3-PHENYLPROPYL ISOBUTYRATE
Parchem
3-phenyl propyl isobutyrate
Penta International
3-PHENYLPROPYL ISOBUTYRATE, Kosher
Sigma-Aldrich
3-Phenylpropyl isobutyrate, ≥98%, FG
Odor: balsam; fruity; sweet
Certified Food Grade Products
TCI AMERICA
For experimental / research use only.
3-Phenylpropyl Isobutyrate
WholeChem
3-Phenyl Propyl Isobutyrate
 
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-rat LD50 > 5000 mg/kg
One group of 10 animals received 5000 mg/kg, mortality 1/10, only summary available.
(Levenstein, 1975f)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for 3-phenyl propyl isobutyrate usage levels up to:
  8.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 3.70 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 16.00 (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
 average usual ppmaverage maximum ppm
baked goods: -5.80000
beverages(nonalcoholic): -1.30000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -3.00000
fruit ices: -3.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -5.00000
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 15 (FGE.15): Aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives from chemical group 22 (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

Flavouring Group Evaluation 15, Revision 1 (FGE.15Rev1) - Aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives from chemical group 22 - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) evaluated by EFSA in FGE.15Rev1 (2008)
View page or View pdf

Safety and efficacy of aryl-substituted primary alcohol, aldehyde, acid, ester and acetal derivatives belonging to chemical group 22 when used as flavourings for all animal species
View page or View pdf

EPI System: View
EPA Substance Registry Services (TSCA):103-58-2
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7662
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
3-phenylpropyl 2-methylpropanoate
Chemidplus:0000103582
RTECS:NQ5440000 for cas# 103-58-2
 
References:
 3-phenylpropyl 2-methylpropanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:103-58-2
Pubchem (cid):7662
Pubchem (sid):134972234
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (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
KEGG (GenomeNet):C02008
HMDB (The Human Metabolome Database):HMDB34472
FooDB:FDB012882
Export Tariff Code:2915.90.2000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
balsamic
iso
amyl benzoate
FL/FR
benzyl cinnamate
FL/FR
butyl benzoate
FL/FR
iso
butyl cinnamate
FL/FR
(E)-
cinnamyl butyrate
FL/FR
cinnamyl butyrate
FL/FR
cinnamyl formate
FL/FR
ethyl cinnamate
FL/FR
hexyl cinnamate
FR
octyl benzoate
FR
phenyl salicylate
FR
pine needle absolute
FL/FR
prenyl benzoate
FL/FR
iso
propyl cinnamate
FL/FR
terpinyl butyrate
FL/FR
floral
alpha-
amyl cinnamyl acetate
FL/FR
benzyl acetone
FL/FR
benzyl alcohol
FL/FR
(Z)-4-
decen-1-yl acetate
FL/FR
geranyl phenyl acetate
FL/FR
geranyl propionate
FL/FR
neroli extract
FL/FR
4-
phenyl-3-buten-2-ol
FL/FR
fruity
allyl (E)-cinnamate
FL/FR
allyl butyrate
FL/FR
allyl cinnamate
FL/FR
allyl cyclohexyl acetate
FL/FR
apple crotonate
FR
balsam specialty
FR
butyl isovalerate
FL/FR
(E)-
cinnamyl propionate
FL/FR
ethyl (Z)-4-octenoate
FL/FR
ethyl butyrate
FL/FR
juicy fruit fragrance
FR
methyl valerate
FL/FR
2-
methyl-2-pentenal
FL/FR
prenyl acetate
FL/FR
propyl hexanoate
FL/FR
propyl isobutyrate
FL/FR
tropical dienoate
FL/FR
tutti frutti fragrance
FR
green
3-
hexenyl isovalerate
FL/FR
3-
octyl formate
FL/FR
picea glauca leaf absolute
FR
minty
carvyl acetate
FL/FR
spicy
cinnamyl propionate
FL/FR
(E)-
propyl 2-furan acrylate
FL/FR
spicy acetoacetate
FL/FR
(E)-
tiglic acid
FL/FR
tobacco
honey absolute
FL/FR
waxy
iso
amyl laurate
FL/FR
phytyl acetate
FL/FR
woody
santalyl butyrate
FL/FR
For Flavor
No flavor group found for these
allyl (E)-cinnamate
FL/FR
allyl cinnamate
FL/FR
butyl benzoate
FL/FR
(E)-
cinnamyl butyrate
FL/FR
(E)-
cinnamyl propionate
FL/FR
(Z)-4-
decen-1-yl acetate
FL/FR
phytyl acetate
FL/FR
pine needle absolute
FL/FR
prenyl benzoate
FL/FR
santalyl butyrate
FL/FR
balsamic
balsamic
iso
butyl cinnamate
FL/FR
ethyl cinnamate
FL/FR
iso
propyl cinnamate
FL/FR
brown
(E)-
tiglic acid
FL/FR
burnt
ethyl 2-furoate
FL
earthy
alpha-
amyl cinnamyl acetate
FL/FR
fatty
iso
amyl laurate
FL/FR
floral
cinnamyl propionate
FL/FR
geranyl phenyl acetate
FL/FR
neroli extract
FL/FR
terpinyl butyrate
FL/FR
fruity
allyl cyclohexyl acetate
FL/FR
iso
amyl benzoate
FL/FR
benzyl acetone
FL/FR
benzyl alcohol
FL/FR
butyl isovalerate
FL/FR
ethyl (Z)-4-octenoate
FL/FR
ethyl butyrate
FL/FR
methyl valerate
FL/FR
2-
methyl-2-pentenal
FL/FR
passion fruit distillates
FL
prenyl acetate
FL/FR
(E)-
propyl 2-furan acrylate
FL/FR
propyl hexanoate
FL/FR
propyl isobutyrate
FL/FR
tropical dienoate
FL/FR
green
allyl butyrate
FL/FR
3-
hexenyl isovalerate
FL/FR
honey
honey absolute
FL/FR
minty
carvyl acetate
FL/FR
oily
tetrahydrofurfuryl propionate
FL
sour
2,4-
dimethyl-2-pentenoic acid
FL
spicy
benzyl cinnamate
FL/FR
cinnamyl formate
FL/FR
spicy acetoacetate
FL/FR
tropical
S-
methyl 4-methyl pentane thioate
FL
waxy
geranyl propionate
FL/FR
3-
octyl formate
FL/FR
4-
phenyl-3-buten-2-ol
FL/FR
winey
cinnamyl butyrate
FL/FR
 
Potential Uses:
FRbalsam
FRcurrant black currant
FRfruit
FRhovenia
FRnarcissus
FRpeach
FRwisteria
 
Occurrence (nature, food, other):note
 chamomile
Search PMC Picture
 
Synonyms:
isobutyric acid 3-phenyl propyl ester
isobutyric acid 3-phenylpropyl ester
isobutyric acid, 3-phenylpropyl ester
 hydrocinnamyl 2-methyl propanoate
 hydrocinnamyl isobutyrate
2-methyl propanoic acid 3-phenyl propyl ester
2-methylpropanoic acid 3-phenylpropyl ester
3-phenyl propyl 2-methyl propanoate
beta-phenyl propyl 2-methyl propanoate
 phenyl propyl iso butyrate
3-phenyl propyl isobutyrate
3-phenylpropyl 2-methylpropanoate
3-phenylpropyl 2-methylpropionate
3-phenylpropyl isobutyrate
 propanoic acid, 2-methyl-, 3-phenylpropyl ester
 
 
Notes:
Used as a food additive [EAFUS]
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