3-phenyl propyl isobutyrate
3-phenylpropyl isobutyrate
 
Notes:
Used as a food additive [EAFUS]
  • Alfrebro
    • Alfrebro LLC/ Archer Daniels Midland Company
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      3-PHENYL PROPYL ISOBUTYRATE NATURAL
       
  • Berjé
    • Berje Inc.
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      Phenyl Propyl iso Butyrate
       
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      103-58-2 3-Phenylpropyl Isobutyrate
       
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    • Penta International Corporation
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      16-46800 3-PHENYLPROPYL ISOBUTYRATE
       
  • Sigma-Aldrich
  • TCI AMERICA
    • TCI AMERICA
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      I0425 3-Phenylpropyl Isobutyrate
       
  • WholeChem
    • WholeChem, LLC
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      3-Phenyl Propyl Isobutyrate
       
Synonyms   Articles   Notes   Search
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.
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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
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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).
 
 
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
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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
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
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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
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Safety in Use Information:
Category: flavor and fragrance agents
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
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
Click here to view publication 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: --
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Safety References:
Flavor & Extract Manufacturers Association (FEMA) reference(s):
The FEMA GRAS assessment of cinnamyl derivatives used as flavor ingredients. View pdf
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
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References:
 3-phenylpropyl 2-methylpropanoate
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 103-58-2
Pubchem (cid): 7662
Pubchem (sid): 134972234
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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
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Potential Blenders and core components note
 
For Odor
balsamic
balsamic
isoamyl benzoateFL/FR
 benzyl cinnamateFL/FR
 butyl benzoateFL/FR
isobutyl cinnamateFL/FR
(E)-cinnamyl butyrateFL/FR
 cinnamyl butyrateFL/FR
 cinnamyl formateFL/FR
 ethyl cinnamateFL/FR
 hexyl cinnamateFR
 octyl benzoateFR
 phenyl salicylateFR
 pine needle absoluteFL/FR
 prenyl benzoateFL/FR
isopropyl cinnamateFL/FR
 terpinyl butyrateFL/FR
floral
alpha-amyl cinnamyl acetateFL/FR
 benzyl acetoneFL/FR
 benzyl alcoholFL/FR
(Z)-4-decen-1-yl acetateFL/FR
 geranyl phenyl acetateFL/FR
 geranyl propionateFL/FR
 neroli extractFL/FR
4-phenyl-3-buten-2-olFL/FR
fruity
 allyl (E)-cinnamateFL/FR
 allyl butyrateFL/FR
 allyl cinnamateFL/FR
 allyl cyclohexyl acetateFL/FR
 apple crotonateFR
 balsam specialtyFR
 butyl isovalerateFL/FR
(E)-cinnamyl propionateFL/FR
 ethyl (Z)-4-octenoateFL/FR
 ethyl butyrateFL/FR
 juicy fruit fragranceFR
 methyl valerateFL/FR
2-methyl-2-pentenalFL/FR
 prenyl acetateFL/FR
 propyl hexanoateFL/FR
 propyl isobutyrateFL/FR
(S)-3-thiohexanol 
 tropical dienoateFL/FR
 tutti frutti fragranceFR
green
3-hexenyl isovalerateFL/FR
3-octyl formateFL/FR
 picea glauca leaf absoluteFR
minty
 carvyl acetateFL/FR
spicy
 cinnamyl propionateFL/FR
(E)-propyl 2-furan acrylateFL/FR
 spicy acetoacetateFL/FR
(E)-tiglic acidFL/FR
tobacco
 honey absoluteFL/FR
waxy
isoamyl laurateFL/FR
 phytyl acetateFL/FR
woody
 santalyl butyrateFL/FR
 
For Flavor
 
No flavor group found for these
 allyl (E)-cinnamateFL/FR
 allyl cinnamateFL/FR
 butyl benzoateFL/FR
(E)-cinnamyl butyrateFL/FR
(E)-cinnamyl propionateFL/FR
(Z)-4-decen-1-yl acetateFL/FR
 phytyl acetateFL/FR
 pine needle absoluteFL/FR
 prenyl benzoateFL/FR
 santalyl butyrateFL/FR
(S)-3-thiohexanol 
balsamic
isobutyl cinnamateFL/FR
 ethyl cinnamateFL/FR
isopropyl cinnamateFL/FR
brown
(E)-tiglic acidFL/FR
burnt
 ethyl 2-furoateFL
earthy
alpha-amyl cinnamyl acetateFL/FR
fatty
isoamyl laurateFL/FR
floral
 cinnamyl propionateFL/FR
 geranyl phenyl acetateFL/FR
 neroli extractFL/FR
 terpinyl butyrateFL/FR
fruity
 allyl cyclohexyl acetateFL/FR
isoamyl benzoateFL/FR
 benzyl acetoneFL/FR
 benzyl alcoholFL/FR
 butyl isovalerateFL/FR
 ethyl (Z)-4-octenoateFL/FR
 ethyl butyrateFL/FR
 methyl valerateFL/FR
2-methyl-2-pentenalFL/FR
 passion fruit distillatesFL
 prenyl acetateFL/FR
(E)-propyl 2-furan acrylateFL/FR
 propyl hexanoateFL/FR
 propyl isobutyrateFL/FR
 tropical dienoateFL/FR
green
 allyl butyrateFL/FR
3-hexenyl isovalerateFL/FR
honey
 honey absoluteFL/FR
minty
 carvyl acetateFL/FR
oily
 tetrahydrofurfuryl propionateFL
sour
2,4-dimethyl-2-pentenoic acidFL
spicy
 benzyl cinnamateFL/FR
 cinnamyl formateFL/FR
 spicy acetoacetateFL/FR
tropical
S-methyl 4-methyl pentane thioateFL
waxy
 geranyl propionateFL/FR
3-octyl formateFL/FR
4-phenyl-3-buten-2-olFL/FR
winey
 cinnamyl butyrateFL/FR
 
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Potential Uses:
 balsamFR
 currant black currantFR
 fruitFR
 hoveniaFR
 narcissusFR
 peachFR
 wisteriaFR
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Occurrence (nature, food, other): note
 chamomile
Search  PMC Picture
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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
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