1.0
2010-04-08 22:12:41 UTC
2019-11-26 03:13:51 UTC
FDB016848
2-Phenylethyl octanoate
Found in wine and spirits
2-Phenethyl octanoate
2-Phenyl ethyl-n-octanoate
2-Phenylethyl octanoate
FEMA 3222
Octanoic acid phenyl ethyl ester
Octanoic acid, 2-phenylethyl ester
Octanoic acid, phenethyl ester
Phenethyl caprylate
Phenethyl octanoate
Phenylethyl n-octanoate
Phenylethyl octanoate
C16H24O2
248.3606
248.177630012
2-phenylethyl octanoate
2-phenylethyl octanoate
5457-70-5
CCCCCCCC(=O)OCCC1=CC=CC=C1
InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
ASETYIALRXDVDF-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
5.33
logs
-5.41
solubility
9.60e-04 g/l
logp
4.86
pka_strongest_basic
-7
iupac
2-phenylethyl octanoate
average_mass
248.3606
mono_mass
248.177630012
smiles
CCCCCCCC(=O)OCCC1=CC=CC=C1
formula
C16H24O2
inchi
InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
inchikey
ASETYIALRXDVDF-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
74.41
polarizability
30.4
rotatable_bond_count
10
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
2938
Specdb::CMs
29796
Specdb::CMs
101890
Specdb::CMs
155673
Specdb::MsMs
126879
Specdb::MsMs
126880
Specdb::MsMs
126881
Specdb::MsMs
2673338
Specdb::MsMs
2673339
Specdb::MsMs
2673340
Specdb::MsMs
68772
Specdb::MsMs
68773
Specdb::MsMs
68774
Specdb::MsMs
3031415
Specdb::MsMs
3031416
Specdb::MsMs
3031417
HMDB37719
#<Reference:0x00005556756134f8>
Alcoholic beverages
Unknown
generic
cocoa
fruity
green
sweet
waxy