1.0
2010-04-08 22:09:30 UTC
2015-07-20 22:38:36 UTC
FDB011175
Octyl octanoate
Flavouring agent
Capryl caprylate
FEMA 2811
N-octyl caprylate
Octanoic acid, octyl ester
Octyl caprylate
Octyl octanoate
Octyl octylate
C16H32O2
256.4241
256.240230268
octyl octanoate
octanoic acid, octyl ester
2306-88-9
CCCCCCCCOC(=O)CCCCCCC
InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3
DJNTZVRUYMHBTD-UHFFFAOYSA-N
belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
Fatty alcohol esters
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty alcohol esters
Aliphatic acyclic compounds
Carbonyl compounds
Carboxylic acid esters
Fatty acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Fatty alcohol ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Wax monoesters
Liquid
logp
6.52
logs
-6.04
solubility
2.33e-04 g/l
melting_point
Mp -18.1°
logp
5.95
pka_strongest_basic
-7
iupac
octyl octanoate
average_mass
256.4241
mono_mass
256.240230268
smiles
CCCCCCCCOC(=O)CCCCCCC
formula
C16H32O2
inchi
InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3
inchikey
DJNTZVRUYMHBTD-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
77.32
polarizability
34.1
rotatable_bond_count
14
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
21413
Specdb::CMs
28573
Specdb::CMs
101313
Specdb::CMs
149525
Specdb::MsMs
62094
Specdb::MsMs
62095
Specdb::MsMs
62096
Specdb::MsMs
118758
Specdb::MsMs
118759
Specdb::MsMs
118760
Specdb::MsMs
2264248
Specdb::MsMs
2264249
Specdb::MsMs
2264250
Specdb::MsMs
3075222
Specdb::MsMs
3075223
Specdb::MsMs
3075224
HMDB33166
#<Reference:0x00005556740fefb8>
coconut
fruity
oily