1.0
2010-04-08 22:12:37 UTC
2015-07-20 23:32:07 UTC
FDB016737
1-Methyl-1-phenylethyl isobutyrate
Flavouring ingredient
1-Methyl-1-phenylethyl 2-methylpropanoate
1-Methyl-1-phenylethyl isobutyrate
2-phenylpropan-2-yl 2-methylpropanoate
2-Phenylpropan-2-yl isobutyrate
a,a-Dimethylbenzyl isobutyrate
alpha,alpha-Dimethylbenzyl 2-methylpropanoate
Alpha,alpha-dimethylbenzyl isobutyrate
FEMA 2388
Isobutyric acid, alpha,alpha-dimethylbenzyl ester
Phenyl dimethyl carbinyl isobutyrate
Propanoic acid, 2-methyl-, 1-methyl-1-phenylethyl ester
C13H18O2
206.2808
206.13067982
2-phenylpropan-2-yl 2-methylpropanoate
2-phenylpropan-2-yl 2-methylpropanoate
7774-60-9
CC(C)C(=O)OC(C)(C)C1=CC=CC=C1
InChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3
LQOHUFIIIKBPQC-UHFFFAOYSA-N
belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
Benzyloxycarbonyls
Organic compounds
Benzenoids
Benzene and substituted derivatives
Benzyloxycarbonyls
Aromatic homomonocyclic compounds
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Phenylpropanes
Aromatic homomonocyclic compound
Benzyloxycarbonyl
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Phenylpropane
logp
4.06
logs
-3.81
solubility
3.17e-02 g/l
logp
3.59
pka_strongest_basic
-7.1
iupac
2-phenylpropan-2-yl 2-methylpropanoate
average_mass
206.2808
mono_mass
206.13067982
smiles
CC(C)C(=O)OC(C)(C)C1=CC=CC=C1
formula
C13H18O2
inchi
InChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3
inchikey
LQOHUFIIIKBPQC-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
60.28
polarizability
23.36
rotatable_bond_count
4
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
7563
Specdb::MsIr
7564
Specdb::CMs
17850
Specdb::CMs
28682
Specdb::CMs
101876
Specdb::CMs
133457
Specdb::CMs
141191
Specdb::MsMs
119811
Specdb::MsMs
119812
Specdb::MsMs
119813
Specdb::MsMs
2799601
Specdb::MsMs
2799602
Specdb::MsMs
2799603
Specdb::MsMs
62964
Specdb::MsMs
62965
Specdb::MsMs
62966
Specdb::MsMs
2882444
Specdb::MsMs
2882445
Specdb::MsMs
2882446
HMDB37623
#<Reference:0x0000555674cce730>
apricot
dry
fruity
green
peach
plum
sweet