1.0
2010-04-08 22:12:41 UTC
2019-11-26 03:13:51 UTC
FDB016847
2-Phenylethyl hexanoate
Found in alcoholic drinks, fruit juices and other natural sources. Food flavour
2-Phenethyl hexanoate
2-Phenylethyl caproate
2-Phenylethyl hexanoate
Benzylcarbinyl caproate
Benzylcarbinyl hexanoate
FEMA 3221
Hexanoic acid, 2-phenylethyl ester
Hexanoic acid, phenethyl ester
Phenethyl caproate
Phenethyl hexanoate
Phenylethyl caproate
Phenylethyl hexanoate
Phenylethyl n-hexanoate
C14H20O2
220.3074
220.146329884
2-phenylethyl hexanoate
2-phenylethyl hexanoate
6290-37-5
CCCCCC(=O)OCCC1=CC=CC=C1
InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3
BUYNWUMUDHPPDS-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
4.44
logs
-4.48
solubility
7.25e-03 g/l
logp
3.97
pka_strongest_basic
-7
iupac
2-phenylethyl hexanoate
average_mass
220.3074
mono_mass
220.146329884
smiles
CCCCCC(=O)OCCC1=CC=CC=C1
formula
C14H20O2
inchi
InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3
inchikey
BUYNWUMUDHPPDS-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
65.21
polarizability
26.25
rotatable_bond_count
8
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
2627
Specdb::CMs
28569
Specdb::CMs
101889
Specdb::CMs
136861
Specdb::CMs
144595
Specdb::MsMs
61047
Specdb::MsMs
61048
Specdb::MsMs
61049
Specdb::MsMs
117513
Specdb::MsMs
117514
Specdb::MsMs
117515
Specdb::MsMs
2395404
Specdb::MsMs
2395405
Specdb::MsMs
2395406
Specdb::MsMs
2540780
Specdb::MsMs
2540781
Specdb::MsMs
2540782
HMDB37718
#<Reference:0x00005556740caad8>
Alcoholic beverages
Unknown
generic
Citrus
Unknown
generic
Fruits
Unknown
generic
banana
floral
green
honey
pineapple
sweaty
sweet
waxy
woody