1.0
2010-04-08 22:12:39 UTC
2015-07-20 23:32:43 UTC
FDB016807
2-Methylphenyl 2-methylpropanoate
Flavouring ingredient
2-Methylphenyl 2-methylpropanoate
Cresyl isobutyrate, o-
FEMA 3753
Isobutyric acid, 2-methylphenyl ester
Methylphenyl isobutyrate, o-
O-Cresyl isobutyrate
O-Methylphenyl isobutyrate
O-Tolyl 2-methylpropanoate
o-Tolyl isobutyrate
Propanoic acid, 2-methyl-, 2-methylphenyl ester
Tolyl 2-methylpropanoate, o-
Tolyl isobutyrate, o-
C11H14O2
178.2277
178.099379692
2-methylphenyl 2-methylpropanoate
2-methylphenyl 2-methylpropanoate
36438-54-7
CC(C)C(=O)OC1=CC=CC=C1C
InChI=1S/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3
FDJBDZVTTXWIQM-UHFFFAOYSA-N
belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
Phenol esters
Organic compounds
Benzenoids
Phenol esters
Aromatic homomonocyclic compounds
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Phenoxy compounds
Toluenes
Aromatic homomonocyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organooxygen compound
Phenol ester
Phenoxy compound
Toluene
logp
2.80
logs
-3.19
solubility
1.15e-01 g/l
logp
3.34
pka_strongest_basic
-7.2
iupac
2-methylphenyl 2-methylpropanoate
average_mass
178.2277
mono_mass
178.099379692
smiles
CC(C)C(=O)OC1=CC=CC=C1C
formula
C11H14O2
inchi
InChI=1S/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3
inchikey
FDJBDZVTTXWIQM-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
51.43
polarizability
19.89
rotatable_bond_count
3
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
24457
Specdb::CMs
160836
Specdb::MsIr
7591
Specdb::MsIr
7592
Specdb::MsMs
106293
Specdb::MsMs
106294
Specdb::MsMs
106295
Specdb::MsMs
172986
Specdb::MsMs
172987
Specdb::MsMs
172988
Specdb::MsMs
2432011
Specdb::MsMs
2432012
Specdb::MsMs
2432013
Specdb::MsMs
2503244
Specdb::MsMs
2503245
Specdb::MsMs
2503246
HMDB37680
#<Reference:0x000055567617faa8>
berry
medical
phenolic