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isobutyl phenyl acetate

Chemical Structure

General Material Information

Preferred name isobutyl phenyl acetate
Trivial Name Isobutyl phenylacetate
Short Description isobutyl phenylacetate
Formula C12 H16 O2
CAS Number 102-13-6
FEMA Number 2210
Flavis Number 9.788
ECHA Number 203-007-9
FDA UNII 2QK898564G
Nikkaji Number J1.180K
MDL MFCD00026482
COE Number 2160
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 1013 isobutyl phenylacetate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 102-13-6 ; ISOBUTYL PHENYLACETATE
Synonyms
  • acetic acid, phenyl-, isobutyl este
  • acetic acid, phenyl-, isobutyl ester
  • benzene acetic acid 2-methyl propyl ester
  • benzeneacetic acid, 2-methylpropyl ester
  • iso butyl a-toluate
  • iso butyl alpha-toluate
  • iso butyl phenyl acetate FCC
  • iso butyl phenyl acetate natural
  • iso butyl phenyl acetate, natural
  • iso butyl phenyl ethanoate
  • iso butyl phenylacetate
  • iso butyl phenylacetate FCC
  • iso butyl phenylethanoate
  • 2-methyl propyl benzene acetate
  • 2-methyl propyl phenyl acetate
  • 2-methylpropyl 2-phenylacetate
  • 2-methylpropyl benzeneacetate
  • 2-methylpropylbenzeneacetate
  • phenyl acetic acid isobutyl ester
  • phenylacetic acid isobutyl ester
  • phenylacetic acid, isobutyl ester
  • phenylaceticacidisobutylester
  • 2-methylpropyl 2-phenylacetate
  • Isobutyl phenylacetate
  • Isobutyl α-toluate
  • NSC 6602

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):HMDB35010
FooDB:FDB013614
Export Tariff Code:2916.39.7700
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 8.188 to 8.213
Specific gravity @ 20 °C
Pounds per Gallon 8.189 to 8.256
Refractive Index 1.486 to 1.488 @ 20 °C
Acid Value 1 max KOH/g
Vapor Pressure 0.0133 mmHg @ 20 °C
Vapor Density 6.6
Flash Point TCC Value 122.22 °C TCC
logP (o/w) 3.283 est
Solubility
alcohol Yes
fixed oils Yes
water, 93 mg/L @ 20 °C (exp) Yes
water No
glycerin No
propylene glycol No
Stability
acid cleaner Unspecified
antiperspirant Unspecified
deo stick Unspecified
detergent perborate Unspecified
fabric softener Unspecified
liquid detergent Unspecified
shampoo Unspecified
soap Unspecified

Organoleptic Properties

Odor Type: Chocolate
sweet, floral, honey, chocolate, amber, cocoa, fruity, waxy
Odor strength medium
Substantivity 96 hour(s) at 100.00 %
Luebke, William tgsc, (1988) At 100.00 %. sweet floral honey chocolate amber
Mosciano, Gerard P&F 22, No. 2, 69, (1997) Sweet, floral, honey, cocoa and fruity with a waxy nuance
Flavor Type: Cocoa
sweet, cocoa, fruity, honey, waxy, spicy
Mosciano, Gerard P&F 22, No. 2, 69, (1997) At 4.00 ppm. Sweet, cocoa, fruity, honey and waxy with a spicy nuance
General comment Sweet honey chocolate floral

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 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:
4 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
(Moreno, 1973h)

oral-rat LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 811, 1975.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 811, 1975.

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 isobutyl phenyl acetate usage levels up to:
8.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 18.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 20.00 (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: -5.00000
beverages(nonalcoholic): -2.80000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -2.80000
fruit ices: -2.80000
gelatins / puddings: -5.00000
granulated sugar: --
gravies: --
hard candy: -5.50000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: -3.00000
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 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

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
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):102-13-6
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :60998
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
2-methylpropyl 2-phenylacetate
Chemidplus:0000102136
RTECS:CY1681950 for cas# 102-13-6