1.0
2010-04-08 22:13:54 UTC
2019-11-26 03:16:36 UTC
FDB018747
Hexyl 2-methylbutanoate
Flavouring ingredient
2-Methylbutanoic acid, n-hexyl ester
Bromoacetylcarnitine
Butanoic acid, 2-methyl-, hexyl ester
Butyric acid, 2-methyl-, hexyl ester
FEMA 3499
Hexyl 2-methylbutanoate
Hexyl 2-methylbutyrate
n-Hexyl 2-methyl butyrate
n-Hexyl 2-methylbutanoate
C11H22O2
186.2912
186.161979948
hexyl 2-methylbutanoate
hexyl 2-methylbutanoate
10032-15-2
CCCCCCOC(=O)C(C)CC
InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3
YUECNVSODFDKOQ-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
4.10
logs
-3.55
solubility
5.27e-02 g/l
logp
3.82
pka_strongest_basic
-7.1
iupac
hexyl 2-methylbutanoate
average_mass
186.2912
mono_mass
186.161979948
smiles
CCCCCCOC(=O)C(C)CC
formula
C11H22O2
inchi
InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3
inchikey
YUECNVSODFDKOQ-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
54.29
polarizability
23.41
rotatable_bond_count
8
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
8114
Specdb::MsIr
8115
Specdb::CMs
19139
Specdb::CMs
28633
Specdb::CMs
102014
Specdb::CMs
160619
Specdb::MsMs
76149
Specdb::MsMs
76150
Specdb::MsMs
76151
Specdb::MsMs
135921
Specdb::MsMs
135922
Specdb::MsMs
135923
Specdb::MsMs
2778017
Specdb::MsMs
2778018
Specdb::MsMs
2778019
Specdb::MsMs
2901378
Specdb::MsMs
2901379
Specdb::MsMs
2901380
HMDB39215
#<Reference:0x0000555674dcc858>
Apple
Type 1
specific
Malus pumila
283210
Asian pear
Type 1
specific
Pyrus pyrifolia
3767
Sweet cherry
Type 1
specific
Prunus avium
42229
apple
fruity
green
spicy
strawberry
tropical
waxy