1.0
2010-04-08 22:14:50 UTC
2015-07-21 06:43:00 UTC
FDB020158
Propyl phenylacetate
Flavouring ingredient
Acetic acid, phenyl-, propyl ester
Acetic acid, phenyl-, propyl ester (8CI)
Benzeneacetic acid, propyl ester
FEMA 2955
N-propyl phenylacetate
N-propyl-alpha-toluate
Phenylacetic acid propyl ester
Propyl alpha-toluate
Propyl benzeneacetate
Propyl phenylacetate
C11H14O2
178.2277
178.099379692
propyl 2-phenylacetate
propyl 2-phenylacetate
4606-15-9
CCCOC(=O)CC1=CC=CC=C1
InChI=1S/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
GXXFZZLGPFNITM-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
2.88
logs
-3.16
solubility
1.24e-01 g/l
logp
2.64
pka_strongest_basic
-7.1
iupac
propyl 2-phenylacetate
average_mass
178.2277
mono_mass
178.099379692
smiles
CCCOC(=O)CC1=CC=CC=C1
formula
C11H14O2
inchi
InChI=1S/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
inchikey
GXXFZZLGPFNITM-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
51.41
polarizability
20.05
rotatable_bond_count
5
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
8949
Specdb::MsIr
8950
Specdb::CMs
14903
Specdb::CMs
29131
Specdb::CMs
102129
Specdb::CMs
150876
Specdb::MsMs
105027
Specdb::MsMs
105028
Specdb::MsMs
105029
Specdb::MsMs
171429
Specdb::MsMs
171430
Specdb::MsMs
171431
Specdb::MsMs
2753191
Specdb::MsMs
2753192
Specdb::MsMs
2753193
Specdb::MsMs
2952168
Specdb::MsMs
2952169
Specdb::MsMs
2952170
HMDB40425
#<Reference:0x0000555675de5b40>
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