1.0
2010-04-08 22:11:45 UTC
2015-07-20 23:16:08 UTC
FDB015268
3-Phenylpropyl hexanoate
Flavouring ingredient
3-Phenylpropyl hexanoate
Hexanoic acid, 3-phenylpropyl ester
C15H22O2
234.334
234.161979948
3-phenylpropyl hexanoate
3-phenylpropyl hexanoate
6281-40-9
CCCCCC(=O)OCCCC1=CC=CC=C1
InChI=1S/C15H22O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10H,2-3,5,8,11-13H2,1H3
RSOGLEKUVSFLMO-UHFFFAOYSA-N
belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
Fatty acid esters
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acid esters
Aromatic homomonocyclic compounds
Benzene and substituted derivatives
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aromatic homomonocyclic compound
Benzenoid
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
4.92
logs
-4.98
solubility
2.44e-03 g/l
logp
4.41
pka_strongest_basic
-7
iupac
3-phenylpropyl hexanoate
average_mass
234.334
mono_mass
234.161979948
smiles
CCCCCC(=O)OCCCC1=CC=CC=C1
formula
C15H22O2
inchi
InChI=1S/C15H22O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10H,2-3,5,8,11-13H2,1H3
inchikey
RSOGLEKUVSFLMO-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
69.81
polarizability
28.38
rotatable_bond_count
9
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
25000
Specdb::CMs
28570
Specdb::CMs
101818
Specdb::CMs
132390
Specdb::CMs
140124
Specdb::MsMs
69027
Specdb::MsMs
69028
Specdb::MsMs
69029
Specdb::MsMs
127209
Specdb::MsMs
127210
Specdb::MsMs
127211
Specdb::MsMs
3035030
Specdb::MsMs
3035031
Specdb::MsMs
3035032
Specdb::MsMs
3104510
Specdb::MsMs
3104511
Specdb::MsMs
3104512
HMDB36390
#<Reference:0x000055567453b590>
fruity
green
sweet