alpha,alpha-dimethyl benzyl isobutyrate
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IUPAC name :2-phenylpropan-2-yl 2-methylpropanoate
InChI :InChI=1/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKey :LQOHUFIIIKBPQC-UHFFFAOYAK
SMILES :CC(C)C(=O)OC(C)(C)C1=CC=CC=C1
cas number :7774-60-9
(EINECS) number :231-876-4
fema number :2388
coe number :11828
jecfa number :1657
fl. number :09.509
molar refractivity :60.27 ± 0.3 cm3
parachor :496.7 ± 4.0 cm3
index of refraction :1.487 ± 0.02
surface tension :31.6 ± 3.0 dyne/cm
density :0.984 ± 0.06 g/cm3
polarizability :23.89 ± 0.5 10-24cm3
XlogP : 3.10
molecular weight : 206.2808200 (IUPAC)
formula :C13 H18 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Need This Molecule?:You can contact the Chemical Sources Association and ask the Sourceress.
organoleptics :
odor type :fruity
odor strength :medium
odor description:
at 100.00 %.  		sweet fruity apricot peach plum green dry
taste description:
green dry banana plum
properties :
appearence :colorless clear liquid to solid
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
flash point : 199.00  °F.  TCC  ( 92.78 °C. )
logP (o/w) : 3.51
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
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
 
recommendation for alpha,alpha-dimethyl benzyl isobutyrate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for alpha,alpha-dimethyl benzyl isobutyrate flavor usage levels up to :
  40.0000 ppm in the flavor.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 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 (EFFA, 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
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 
2-phenylpropan-2-yl 2-methylpropanoate
(EINECS) number :231-876-4
chemidplus :007774609
EPA Substance Registry Services :7774-60-9
references :
 
2-phenylpropan-2-yl 2-methylpropanoate
fl. number :09.509
jecfa number :1657
pubchem :204185
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
isobutyric acid alpha,alpha-dimethyl benzyl ester
alpha,alpha-dimethyl benzyl 2-methyl propanoate
2-methyl propanoic acid 1-methyl-1-phenyl ethyl ester
1-methyl-1-phenyl ethyl 2-methyl propanoate
1-methyl-1-phenyl ethyl 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
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 allyl 2-ethyl butyrateFL
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl cinnamateFL/FR
 allyl cyclohexyl valerateFL
 allyl propionateFL/FR
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
isoamyl formateFL/FR
 amyl isobutyrateFL/FR
isoamyl isobutyrateFL/FR
isoamyl isovalerateFL/FR
isoamyl laurateFL/FR
isoamyl nonanoateFL/FR
isoamyl octanoateFL/FR
 amyl propionateFL/FR
para-anisyl acetateFL/FR
para-anisyl butyrateFL/FR
para-anisyl propionateFL/FR
 apple crotonateFR
 apricot isobutyrateFR
 benzyl butyrateFL/FR
 benzyl heptanoateFR
 benzyl hexanoateFL/FR
 benzyl octanoateFL/FR
3-benzyl-4-heptanoneFL/FR
 buchu mercaptanFL/FR
 butyl anthranilateFL/FR
isobutyl decanoateFL/FR
 butyl decylenateFL/FR
 butyl formateFL/FR
isobutyl hexanoateFL/FR
 butyl isobutyrateFL/FR
 butyl isovalerateFL/FR
 butyl nonanoateFL/FR
isobutyl propionateFL/FR
 cherry pentenoateFL/FR
 citronellyl formateFL/FR
 creamy lactoneFL/FR
beta-cyclocitralFL/FR
 cyclohexyl cinnamateFL/FR
2-cyclopentyl cyclopentanoneFL/FR
beta-damascenoneFL/FR
(E)-beta-damasconeFL/FR
(Z)-beta-damasconeFL/FR
beta-damasconeFL/FR
alpha-decalactoneFR
delta-decalactoneFL/FR
gamma-decalactoneFL/FR
 decen-1-yl cyclopentanoneFL/FR
delta-decenolactoneFL
 diethyl malonateFL/FR
 dihydroactinidolideFL
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl succinateFL/FR
(E,E)-2,4-dodecadien-1-olFR
delta-dodecalactoneFL/FR
epsilon-dodecalactoneFL/FR
gamma-dodecalactoneFL/FR
 ethyl (E)-2-octenoateFL
 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 cinnamateFL/FR
 ethyl cyclohexane propionateFL/FR
 ethyl octanoateFL/FR
 fruity butanateFR
 fruity cyclopentanoneFR
 furfuryl octanoateFL
 furfuryl propionateFL
2-furyl pentyl ketoneFL
 geranyl isobutyrateFL/FR
 glyceryl 5-hydroxydecanoateFL/FR
 glyceryl 5-hydroxydodecanoateFL/FR
 grapefruit menthaneFL/FR
 guaiyl butyrateFR
 heptanal cyclic ethylene acetalFR
2-heptanolFL/FR
 heptyl acetateFL/FR
2-heptyl cyclopentanoneFR
 heptyl formateFL/FR
 heptyl isobutyrateFL/FR
 heptyl propionateFR
2-hexen-1-alFL
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
2-hexen-1-olFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl acetateFL/FR
 hexyl formateFL/FR
 hexyl octanoateFL/FR
 jasmin lactoneFL/FR
 jasmin pyranoneFL/FR
 linalyl isovalerateFL/FR
 linalyl valerateFL/FR
 melon valerateFL/FR
 methyl (E)-2-hexenoateFL
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-undecynoateFL
2-methyl butyl 2-methyl butyrateFL/FR
 methyl formateFL
 methyl heptanoateFL/FR
 methyl R-3-acetoxyhexanoate 
2-methyl valeraldehydeFL
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL
3-methyl-3-pentanolFL
 nerolidyl isobutyrateFR
(E,E)-3,5-octadien-2-oneFL
 octen-1-yl cyclopentanoneFL/FR
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
 peach cyclopentanoneFR
 peach nitrileFR
 peach pivalateFR
2-pentyl furanFL/FR
 petitgrain mandarin oilFL/FR
 phenethyl heptanoateFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl isovalerateFL/FR
 phenoxyethyl isobutyrateFL/FR
1-phenyl propyl butyrateFL/FR
2-phenyl propyl butyrateFL/FR
3-phenyl propyl cinnamateFL/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
 propyl phenyl acetateFL/FR
 propyl salicylateFR
 propylene acetalFL/FR
 rhubarb undecaneFR
 tetrahydrofurfuryl butyrateFL/FR
 timber dioxolaneFR
4-(para-tolyl)-2-butanoneFL/FR
 tropical indeneFR
 tropical thiazoleFL/FR
delta-undecalactoneFL/FR
gamma-undecalactoneFL/FR
isovaleraldehydeFL
 violet dienyneFR
potential uses :
 apricot
 banana
 fruit
 fruit tropical fruit
 peach
 plum
 tropical
natural occurrence in :    note
 not found in nature  

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