1.0
2010-04-08 22:11:38 UTC
2015-07-20 23:14:36 UTC
FDB015075
Pentyl octanoate
Flavouring agent
Amyl caprylate
Amyl octanoate
Amyl octanoate, mixture of isomers
Amyl octoate
Amyl octylate
FEMA 2079
N-amyl n-octanoate
N-amyl octanoate
N-caprylic acid n-amyl ester
Octanoic acid, pentyl ester
Pentyl octanoate
Pentyl octylate
C13H26O2
214.3443
214.193280076
pentyl octanoate
octanoic acid, pentyl ester
638-25-5
CCCCCCCC(=O)OCCCCC
InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3
GJWGZSBNFSBUPX-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
logp
5.20
logs
-4.70
solubility
4.31e-03 g/l
melting_point
Mp -34--35°
logp
4.61
pka_strongest_basic
-7
iupac
pentyl octanoate
average_mass
214.3443
mono_mass
214.193280076
smiles
CCCCCCCC(=O)OCCCCC
formula
C13H26O2
inchi
InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3
inchikey
GJWGZSBNFSBUPX-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
63.52
polarizability
27.77
rotatable_bond_count
11
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
18483
Specdb::CMs
27850
Specdb::CMs
27890
Specdb::CMs
28311
Specdb::CMs
101799
Specdb::CMs
101800
Specdb::CMs
101801
Specdb::CMs
135425
Specdb::CMs
143159
Specdb::MsMs
7268
Specdb::MsMs
7269
Specdb::MsMs
7270
Specdb::MsMs
13940
Specdb::MsMs
13941
Specdb::MsMs
13942
Specdb::MsMs
2280637
Specdb::MsMs
2280638
Specdb::MsMs
2280639
Specdb::MsMs
3084625
Specdb::MsMs
3084626
Specdb::MsMs
3084627
HMDB36217
15720
#<Reference:0x0000555673fdc450>
orris
sweet
wine