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2-phenyl propyl isobutyrate

General Material Information

Preferred name 2-phenyl propyl isobutyrate
Trivial Name 2-phenylpropyl 2-methylpropanoate
Short Description 2-phenylpropyl isobutyrate
Formula C13 H18 O2
CAS Number 65813-53-8
CAS Number 65813-53-8 (R)
CAS Number 65813-53-8 (S)
FEMA Number 2892
Flavis Number 9.485
ECHA Number 265-931-9
FDA UNII 3H4JM1983E
Nikkaji Number J149.942D
MDL MFCD00008915
COE Number 2087
xLogP3-AA 3.40 (est)
NMR Predictor External link
JECFA Food Flavoring 1470 2-phenylpropyl isobutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 65813-53-8 ; 2-PHENYLPROPYL ISOBUTYRATE
Synonyms
  • hydratropyl 2-methyl propanoate
  • hydratropyl isobutyrate
  • beta- methyl phenethyl isobutyrate
  • beta- methyl phenyl ethyl isobutyrate
  • 2-methyl propanoic acid 2-phenyl propyl ester
  • 2-methyl-2-phenyl ethyl 2-methyl propanoate
  • 2-methyl-2-phenylethyl 2-methylpropanoate
  • beta- methylphenethyl isobutyrate
  • 2-methylpropanoic acid 2-phenylpropyl ester
  • 2-phenyl propyl 2-methyl propanoate
  • alpha- phenyl propyl alcohol isobutyric ester
  • 2-phenylpropyl 2-methylpropanoate
  • 2-phenylpropyl isobutyrate
  • 2-phenylpropylisobutyrate
  • propanoic acid, 2-methyl-, 2-phenylpropyl 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
HMDB (The Human Metabolome Database):HMDB34470
FooDB:FDB012880
Export Tariff Code:2915.60.0000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 206.28486633301
Specific gravity @ 25 °C
Pounds per Gallon 8.08 to 8.13
Refractive Index 1.482 to 1.488 @ 20 °C
Boiling Point 270 to 271°C @ 760 mm Hg
Vapor Pressure 0.006 mmHg @ 25 °C
Flash Point TCC Value 110 °C TCC
logP (o/w) 3.515 est
Solubility
alcohol Yes
water, 19.04 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Floral
fruity, floral, mango, pineapple, papaya, tropical
Luebke, William tgsc, (1993) At 100.00 %. fruity floral mango pineapple papaya mango tropical

Potential Uses

Applications
Odor purposes Apricot, Floral, Hovenia, Peach, Plum

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.
Oral/Parenteral Toxicity:
Not determined
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 2-phenyl propyl isobutyrate usage levels up to:
4.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.60 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.05 (μg/capita/day)
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: --
beverages(nonalcoholic): -5.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -20.00000
fruit ices: -20.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -20.00000
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):

Flavouring Group Evaluation 55 (FGE.55): Consideration of phenyl-substituted aliphatic alcohols and related aldehydes and esters evaluated by JECFA (63rd meeting) structurally related to phenethyl alcohol, aldehyde, esters and related phenylacetic acid esters evaluated by EFSA in FGE.14 (2005) and aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives evaluated by EFSA in FGE.15 (2005) (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

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):65813-53-8
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :576240
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
2-phenylpropyl 2-methylpropanoate
Chemidplus:0065813538
[(2R)-2-phenylpropyl] 2-methylpropanoate
[(2S)-2-phenylpropyl] 2-methylpropanoate