1.0
2010-04-08 22:10:49 UTC
2015-07-20 23:00:50 UTC
FDB013614
2-Methylpropyl phenylacetate
Flavouring ingredient
2-Methyl propyl phenyl acetate
2-Methylpropyl benzeneacetate
2-Methylpropyl phenylacetate
Acetic acid, phenyl-, isobutyl ester
Acetic acid, phenyl-, isobutyl ester (6CI,8CI)
Benzeneacetic acid, 2-methylpropyl ester
Eglantine
FEMA 2210
Iphaneine
Isobutyl α-toluate
Isobutyl alpha-toluate
Isobutyl phenylacetate
Isobutyl phenylethanoate
Phenylacetic acid, 2-methylpropyl ester
Phenylacetic acid, isobutyl ester
Phenysol
Succinanilic acid
C12H16O2
192.2542
192.115029756
2-methylpropyl 2-phenylacetate
2-methylpropyl 2-phenylacetate
102-13-6
CC(C)COC(=O)CC1=CC=CC=C1
InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
RJASFPFZACBKBE-UHFFFAOYSA-N
belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Benzene and substituted derivatives
Organic compounds
Benzenoids
Benzene and substituted derivatives
Aromatic homomonocyclic compounds
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
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
logp
3.31
logs
-3.52
solubility
5.79e-02 g/l
logp
3
pka_strongest_basic
-7.1
iupac
2-methylpropyl 2-phenylacetate
average_mass
192.2542
mono_mass
192.115029756
smiles
CC(C)COC(=O)CC1=CC=CC=C1
formula
C12H16O2
inchi
InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
inchikey
RJASFPFZACBKBE-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
55.88
polarizability
21.85
rotatable_bond_count
5
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
6770
Specdb::MsIr
6771
Specdb::CMs
16800
Specdb::CMs
27864
Specdb::CMs
27894
Specdb::CMs
28201
Specdb::CMs
29134
Specdb::CMs
29308
Specdb::CMs
101677
Specdb::CMs
101678
Specdb::CMs
101679
Specdb::CMs
101680
Specdb::CMs
101681
Specdb::CMs
160549
Specdb::MsMs
93219
Specdb::MsMs
93220
Specdb::MsMs
93221
Specdb::MsMs
156954
Specdb::MsMs
156955
Specdb::MsMs
156956
Specdb::MsMs
2792762
Specdb::MsMs
2792763
Specdb::MsMs
2792764
Specdb::MsMs
2916053
Specdb::MsMs
2916054
Specdb::MsMs
2916055
HMDB35010
#<Reference:0x00005556760ea9f8>
amber
chocolate
floral
honey
sweet