alpha,alpha-dimethyl benzyl isobutyrate
alpha,alpha-dimethylbenzyl isobutyrate
 
Notes:
Flavouring ingredient
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2-phenylpropan-2-yl 2-methylpropanoate (Click)
CAS Number: 7774-60-9Picture of molecule
ECHA EINECS - REACH Pre-Reg: 231-876-4
FDA UNII: 40AZG77VFH
Nikkaji Web: J183.038D
CoE Number: 11828
XlogP3-AA: 3.20 (est)
Molecular Weight: 206.28486000
Formula: C13 H18 O2
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
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Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
JECFA Food Flavoring: 1657  alpha,alpha-dimethylbenzyl isobutyrate
Flavis Number: 09.509 (Old)
DG SANTE Food Flavourings: 09.509  1-methyl-1-phenethyl isobutyrate
FEMA Number: 2388  alpha,alpha-dimethylbenzyl isobutyrate
FDA Mainterm: ALPHA,ALPHA-DIMETHYLBENZYL 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 to solid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Melting Point: 72.00 °C. @ 760.00 mm Hg
Boiling Point: 259.00 to  260.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.012000 mm/Hg @ 25.00 °C. (est)
Flash Point: 199.00 °F. TCC ( 92.78 °C. )
logP (o/w): 3.510
Soluble in:
 alcohol
 water, 20.5 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
Odor Type: fruity
Odor Strength: medium
 sweet  fruity  apricot  peach  plum  green  dry  
Odor Description:
at 100.00 %. 
sweet fruity apricot peach plum green dry
 fruity  citrus  green  dry  banana  plum  
Taste Description:
fruity citrus green dry banana plum
  
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Cosmetic Information:
None found
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Suppliers:
Parchem
alpha,alpha-dimethyl benzyl isobutyrate
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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Safety Information:
 
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
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Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for alpha,alpha-dimethyl benzyl isobutyrate usage levels up to:
  8.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): ND (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 3900 (μg/person/day)
Threshold of Concern:1800 (μg/person/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: -20.00000
beverages(nonalcoholic): -5.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -40.00000
fruit ices: -40.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -30.00000
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: --
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0): 10.0000050.00000
Processed fruit (04.1): 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 5.0000025.00000
Bakery wares (07.0): 10.0000050.00000
Meat and meat products, including poultry and game (08.0): 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 2.0000010.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0): 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 10.0000050.00000
Ready-to-eat savouries (15.0): 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 5.0000025.00000
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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 89 (FGE.89): Consideration of phenyl-substituted aliphatic tertiary alcohols and related aldehydes and esters evaluated by JECFA (63rd and 68th meetings) structurally related to aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters evaluated by EFSA in FGE.18Rev1 (2009)
View page or View pdf
EPI System: View
EPA Substance Registry Services (TSCA): 7774-60-9
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 11830590
National Institute of Allergy and Infectious Diseases: Data
 2-phenylpropan-2-yl 2-methylpropanoate
Chemidplus: 0007774609
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References:
 2-phenylpropan-2-yl 2-methylpropanoate
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 7774-60-9
Pubchem (cid): 11830590
Pubchem (sid): 135341879
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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 Everything Added to Food in the United States (EAFUS): View
HMDB (The Human Metabolome Database): HMDB37623
FooDB: FDB016737
Export Tariff Code: 2915.60.0000
ChemSpider: View
Read: Under the conditions of intended use - New developments in the FEMA GRAS program and the safety assessment of flavor ingredients
Read: A GRAS assessment program for flavor ingredients
Read: Sensory testing for flavorings with modifying properties. Food Technology
Read: Criteria for the safety evaluation of flavoring substances
Read: A procedure for the safety evaluation of natural flavor complexes used as ingredients in food: essential oils
Read: FEMA Expert Panel: 30 Years of safety evaluation for the flavor industry
Read: Consumption ratio and food predominance of flavoring materials
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Potential Blenders and core components note
 
For Odor
aldehydic
isovaleraldehydeFL/FR
balsamic
isoamyl benzoateFL/FR
 ethyl cinnamateFL/FR
 guaiyl butyrateFR
3-phenyl propyl cinnamateFL/FR
citrus
2-heptanolFL/FR
coconut
delta-decalactoneFL/FR
delta-undecalactoneFL/FR
creamy
 creamy lactoneFL/FR
fatty
 methyl (E)-2-hexenoateFL/FR
fermented
isobutyl decanoateFL/FR
floral
para-anisyl butyrateFL/FR
 butyl nonanoateFL/FR
 citronellyl formateFL/FR
beta-damascenoneFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 geranyl isobutyrateFL/FR
 heptyl propionateFL/FR
 jasmin lactone (IFF)FL/FR
 jasmin pyranoneFL/FR
 petitgrain mandarin oilFL/FR
 phenethyl heptanoateFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl isovalerateFL/FR
1-phenyl propyl butyrateFL/FR
 propyl salicylateFR
fruity
 allyl 2-ethyl butyrateFL/FR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl cinnamateFL/FR
 allyl propionateFL/FR
isoamyl butyrateFL/FR
isoamyl isobutyrateFL/FR
 amyl isobutyrateFL/FR
isoamyl isovalerateFL/FR
isoamyl nonanoateFL/FR
isoamyl octanoateFL/FR
 amyl propionateFL/FR
para-anisyl propionateFL/FR
 apple crotonateFR
 apricot isobutyrateFR
 benzyl butyrateFL/FR
 benzyl heptanoateFL/FR
3-benzyl-4-heptanoneFL/FR
 butyl 2-decenoateFL/FR
 butyl anthranilateFL/FR
 butyl formateFL/FR
isobutyl hexanoateFL/FR
 butyl isobutyrateFL/FR
 butyl isovalerateFL/FR
isobutyl propionateFL/FR
 cherry pentenoateFL/FR
 cyclohexyl cinnamateFL/FR
2-cyclopentyl cyclopentanoneFL/FR
(E)-beta-damasconeFL/FR
(Z)-beta-damasconeFL/FR
beta-damasconeFL/FR
gamma-decalactoneFL/FR
 decen-1-yl cyclopentanoneFL/FR
 diethyl malonateFL/FR
 dihydroactinidolideFL/FR
 dimethyl succinateFL/FR
epsilon-dodecalactoneFL/FR
gamma-dodecalactoneFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl 4-phenyl butyrateFL/FR
 ethyl acetoacetateFL/FR
 ethyl cyclohexane propionateFL/FR
 fleuramone (IFF)FR
 fruity butanateFR
 fruity cyclopentanoneFR
 heptanal cyclic ethylene acetalFR
 heptyl isobutyrateFL/FR
2-hexen-1-olFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
 hexyl (E)-tiglateFL/FR
 hexyl acetateFL/FR
 hexyl formateFL/FR
 linalyl valerateFL/FR
 methyl 3-nonenoateFL/FR
2-methyl butyl 2-methyl butyrateFL/FR
 methyl heptanoateFL/FR
 nerolidyl isobutyrateFR
 octen-1-yl cyclopentanoneFL/FR
 octyl butyrateFL/FR
 peach cyclopentanoneFR
 peach nitrileFR
 peach pivalateFR
2-pentyl furanFL/FR
2-phenyl propyl butyrateFL/FR
3-phenyl propyl isovalerateFL/FR
 pineapple pentenoateFL/FR
 plum crotonateFR
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl butyrateFL/FR
 rhubarb undecaneFR
 tetrahydrofurfuryl butyrateFL/FR
4-(para-tolyl)-2-butanoneFL/FR
 tropical indeneFR
 tropical thiazoleFL/FR
gamma-undecalactone (aldehyde C-14 (so-called))FL/FR
green
isoamyl formateFL/FR
 benzyl hexanoateFL/FR
alpha-decalactoneFL/FR
 heptyl acetateFL/FR
 heptyl formateFL/FR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
 hexyl octanoateFL/FR
 manzanate (Givaudan)FL/FR
 methyl R-3-acetoxyhexanoate 
2-methyl valeraldehydeFL/FR
 phenoxyethyl isobutyrateFL/FR
 propylene acetalFL/FR
 violet dienyneFR
herbal
 benzyl octanoateFL/FR
 linalyl isovalerateFL/FR
honey
 propyl phenyl acetateFL/FR
minty
beta-cyclocitralFL/FR
powdery
para-anisyl acetateFL/FR
sulfurous
 buchu mercaptanFL/FR
 grapefruit menthaneFL/FR
tropical
delta-dodecalactoneFL/FR
 glyceryl 5-hydroxydecanoateFL/FR
 glyceryl 5-hydroxydodecanoateFL/FR
waxy
isoamyl laurateFL/FR
(E,E)-2,4-dodecadien-1-ol 
 ethyl octanoateFL/FR
 octyl 2-methyl butyrateFL/FR
woody
 verdoxanFR
 
For Flavor
 
No flavor group found for these
 allyl 2-ethyl butyrateFL/FR
 allyl cinnamateFL/FR
 allyl cyclohexyl valerateFL
 amyl isobutyrateFL/FR
 amyl propionateFL/FR
para-anisyl butyrateFL/FR
para-anisyl propionateFL/FR
 benzyl heptanoateFL/FR
 benzyl hexanoateFL/FR
 benzyl octanoateFL/FR
isobutyl decanoateFL/FR
 butyl formateFL/FR
 butyl nonanoateFL/FR
beta-cyclocitralFL/FR
 cyclohexyl cinnamateFL/FR
2-cyclopentyl cyclopentanoneFL/FR
(Z)-beta-damasconeFL/FR
alpha-decalactoneFL/FR
 dihydroactinidolideFL/FR
(E,E)-2,4-dodecadien-1-ol 
epsilon-dodecalactoneFL/FR
gamma-dodecalactoneFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 4-phenyl butyrateFL/FR
 ethyl cyclohexane propionateFL/FR
2-hexenalFL
2-hexenal diethyl acetalFL
 hexyl (E)-2-hexenoateFL
 hexyl formateFL/FR
 jasmin lactone (IFF)FL/FR
 linalyl valerateFL/FR
 methyl (E)-2-hexenoateFL/FR
2-methyl-2-octenalFL
(E)-2-methyl-2-octenalFL
3-methyl-3-pentanolFL
(E,E)-3,5-octadien-2-oneFL
 phenethyl heptanoateFL/FR
1-phenyl propyl butyrateFL/FR
3-phenyl propyl cinnamateFL/FR
3-phenyl propyl isovalerateFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
 propylene acetalFL/FR
alliaceous
 allyl propionateFL/FR
 tropical thiazoleFL/FR
balsamic
 ethyl cinnamateFL/FR
berry
 heptyl isobutyrateFL/FR
citrus
 petitgrain mandarin oilFL/FR
coconut
delta-decalactoneFL/FR
cooling
 manzanate (Givaudan)FL/FR
creamy
 creamy lactoneFL/FR
delta-dodecalactoneFL/FR
 glyceryl 5-hydroxydecanoateFL/FR
 glyceryl 5-hydroxydodecanoateFL/FR
 jasmin pyranoneFL/FR
 massoia lactoneFL
delta-undecalactoneFL/FR
gamma-undecalactone (aldehyde C-14 (so-called))FL/FR
estery
 ethyl acetoacetateFL/FR
fatty
isoamyl laurateFL/FR
 heptyl formateFL/FR
floral
 dimethyl benzyl carbinyl butyrateFL/FR
 geranyl isobutyrateFL/FR
fruity
isoamyl benzoateFL/FR
isoamyl isobutyrateFL/FR
isoamyl octanoateFL/FR
para-anisyl acetateFL/FR
 benzyl butyrateFL/FR
3-benzyl-4-heptanoneFL/FR
 butyl 2-decenoateFL/FR
 butyl anthranilateFL/FR
isobutyl hexanoateFL/FR
 butyl isobutyrateFL/FR
 butyl isovalerateFL/FR
isobutyl propionateFL/FR
 cherry pentenoateFL/FR
 citronellyl formateFL/FR
gamma-decalactoneFL/FR
 decen-1-yl cyclopentanoneFL/FR
 diethyl malonateFL/FR
 dimethyl succinateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl 2-octenoateFL/FR
 furfuryl propionateFL
2-furyl pentyl ketoneFL
2-heptanolFL/FR
 heptyl propionateFL/FR
2-hexen-1-olFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(E)-2-hexenal diethyl acetalFL
 hexyl acetateFL/FR
 linalyl isovalerateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 3-nonenoateFL/FR
2-methyl butyl 2-methyl butyrateFL/FR
 methyl formateFL
 methyl heptanoateFL/FR
 octen-1-yl cyclopentanoneFL/FR
 phenethyl isovalerateFL/FR
 pineapple pentenoateFL/FR
 prenolFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl butyrateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
4-(para-tolyl)-2-butanoneFL/FR
isovaleraldehydeFL/FR
green
 allyl butyrateFL/FR
isoamyl formateFL/FR
isoamyl isovalerateFL/FR
(E)-beta-damasconeFL/FR
beta-damasconeFL/FR
 heptyl acetateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
 hexyl (E)-tiglateFL/FR
 hexyl octanoateFL/FR
 methyl 2-undecynoateFL
 methyl R-3-acetoxyhexanoate 
2-methyl valeraldehydeFL/FR
2-pentyl furanFL/FR
 phenoxyethyl isobutyrateFL/FR
honey
 phenethyl isobutyrateFL/FR
 propyl phenyl acetateFL/FR
rummy
(E)-2-hexen-1-yl formateFL/FR
spicy
2-phenyl propyl butyrateFL/FR
sulfurous
 buchu mercaptanFL/FR
 grapefruit menthaneFL/FR
waxy
isoamyl butyrateFL/FR
 ethyl octanoateFL/FR
 furfuryl octanoateFL
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
winey
isoamyl nonanoateFL/FR
woody
beta-damascenoneFL/FR
 
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Potential Uses:
 apricotFR
 bananaFR
 fruitFR
 fruit tropical fruit 
 peachFR
 plumFR
 tropicalFL
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
isobutyric acid alpha,alpha-dimethyl benzyl ester
alpha,alpha-dimethyl benzyl 2-methyl propanoate
alpha,alpha-dimethylbenzyl isobutyrate
2-methyl propanoic acid 1-methyl-1-phenyl ethyl ester
1-methyl-1-phenethyl isobutyrate
1-methyl-1-phenyl ethyl 2-methyl propanoate
1-methyl-1-phenyl ethyl isobutyrate
1-methyl-1-phenylethyl isobutyrate
 phenyl dimethyl carbinyl isobutyrate
2-phenyl propan-2-yl 2-methyl propanoate
2-phenyl propan-2-yl isobutyrate
2-phenylpropan-2-yl 2-methylpropanoate
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