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3-phenyl propyl isobutyrate

Chemical Structure

General Material Information

Preferred name 3-phenyl propyl isobutyrate
Trivial Name 3-Phenylpropyl isobutyrate
Short Description 3-phenylpropyl isobutyrate
Formula C13 H18 O2
CAS Number 103-58-2
FEMA Number 2893
Flavis Number 9.428
ECHA Number 203-125-0
FDA UNII Y9O48YFN18
Nikkaji Number J36.972A
Beilstein Number 2454387
MDL MFCD00082227
COE Number 303
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 640 3-phenylpropyl isobutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 103-58-2 ; 3-PHENYLPROPYL ISOBUTYRATE
Synonyms
  • iso butyric acid 3-phenyl propyl ester
  • iso butyric acid 3-phenylpropyl ester
  • iso butyric 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
  • 3-phenylpropyl 2-methylpropanoate
  • Isobutyric acid, 3-phenylpropyl ester
  • 1-Propanol, 3-phenyl-, isobutyrate
  • 3-Phenylpropyl isobutyrate
  • NSC 404455
  • NSC 6039

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
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

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 206.28486633301
Specific gravity @ 20 °C
Pounds per Gallon 8.164 to 8.189
Refractive Index 1.485 to 1.487 @ 20 °C
Vapor Pressure 0.002 mmHg @ 25 °C
Flash Point TCC Value 110 °C TCC
logP (o/w) 3.71 est
Solubility
alcohol Yes
water, 16.47 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
fruity, tropical, apricot, plum, balsamic, jammy, honey, bready, osmanthus, fruit dried fruit, sweet, juicy fruit, fermented, sugar
Odor strength medium
Substantivity 189 hour(s) at 100.00 %
Luebke, William tgsc, (2021) At 100.00 %. fruity tropical apricot plum balsamic jammy honey bready osmanthus dried fruit
Mosciano, Gerard, (2009) At 1.00 %. sweet rich fruity, juicy fruit, honey, tropical fruity with fermented sugar, and jammy osmanthus like nuances
Flavor Type: Fruity
fruity, fruit ripe fruit, plastic, juicy, blackberry, fruit dried fruit, fig, tropical, orris, sweet, ripe, blueberry, grape, fermented
Luebke, William tgsc, (2021) Fruity ripe fruit plastic juicy blackberry dried fruit fig tropical orris
Mosciano, Gerard, (2009) At 10.00 ppm. sweet rich fruity, ripe juicy notes reminiscent of blackberry, blueberry, fig and grape, slightly fermented miso like nuances

Occurrences

Potential Uses

Applications
Odor purposes Balsam, Currant black currant, Fruit, Hovenia, Narcissus, Peach, Wisteria
Cosmetic purposes Perfuming agents

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-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
RIFM Fragrance Material Safety Assessment: Search
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: --

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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
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