1.0
2010-04-08 22:11:38 UTC
2019-11-26 03:11:10 UTC
FDB015074
Hexyl octanoate
Flavouring ingredient
8-(5-Hexyl-furan-2-yl)-octanoate
8-(5-Hexyl-furan-2-yl)-octanoic acid
Caproyl caprylate
FEMA 2575
Hexyl caprylate
Hexyl octanoate
Hexyl octylate
N-hexyl caprylate
Octanoic acid, hexyl ester
C14H28O2
228.3709
228.20893014
hexyl octanoate
octanoic acid, hexyl ester
1117-55-1
CCCCCCCC(=O)OCCCCCC
InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
PBGWNXWNCSSXCO-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
Aliphatic acyclic compounds
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Wax monoesters
octanoate ester
logp
5.62
logs
-5.21
solubility
1.41e-03 g/l
melting_point
Mp -31°
logp
5.06
pka_strongest_basic
-7
iupac
hexyl octanoate
average_mass
228.3709
mono_mass
228.20893014
smiles
CCCCCCCC(=O)OCCCCCC
formula
C14H28O2
inchi
InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
inchikey
PBGWNXWNCSSXCO-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
68.12
polarizability
29.87
rotatable_bond_count
12
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
17009
Specdb::CMs
28313
Specdb::CMs
101798
Specdb::CMs
137508
Specdb::CMs
145242
Specdb::MsMs
74106
Specdb::MsMs
74107
Specdb::MsMs
74108
Specdb::MsMs
133404
Specdb::MsMs
133405
Specdb::MsMs
133406
Specdb::MsMs
2747413
Specdb::MsMs
2747414
Specdb::MsMs
2747415
Specdb::MsMs
2931540
Specdb::MsMs
2931541
Specdb::MsMs
2931542
HMDB36216
34491
#<Reference:0x0000555674c75450>
Asian pear
Type 1
specific
Pyrus pyrifolia
3767
apple
berry
ester
fruity
green
herb
oil
waxy