1.0
2010-04-08 22:14:38 UTC
2015-07-21 06:39:21 UTC
FDB019864
Hexyl 2-methyl-3-pentenoate
Flavouring ingredient. Component of *FEMA 3693* together with the 4-methyl isomer
2-Methyl-hexyl ester(e)-3-pentenoic acid
3-maleimidobenzoyl N-hydroxysuccinimide
3-Pentenoic acid, 2-methyl-, hexyl ester
3-Pentenoic acid, 2-methyl-, hexyl ester, (E)-
Hexyl (E)-2-methyl-3-pentenoate
Hexyl 2-methyl-3-pentenoate
Hexyl 2-methylpent-3-en-1-oate
C12H22O2
198.3019
198.161979948
hexyl (3Z)-2-methylpent-3-enoate
hexyl (3Z)-2-methylpent-3-enoate
CCCCCCOC(=O)C(C)\C=C/C
InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5-
BSKRYZBCMPUFRS-UITAMQMPSA-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
4.41
logs
-3.77
solubility
3.35e-02 g/l
logp
3.91
pka_strongest_basic
-7.1
iupac
hexyl (3Z)-2-methylpent-3-enoate
average_mass
198.3019
mono_mass
198.161979948
smiles
CCCCCCOC(=O)C(C)\C=C/C
formula
C12H22O2
inchi
InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5-
inchikey
BSKRYZBCMPUFRS-UITAMQMPSA-N
polar_surface_area
26.3
refractivity
60.01
polarizability
24.5
rotatable_bond_count
8
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
8709
Specdb::MsIr
8710
Specdb::CMs
24349
Specdb::CMs
171206
Specdb::MsMs
319927
Specdb::MsMs
319928
Specdb::MsMs
319929
Specdb::MsMs
367192
Specdb::MsMs
367193
Specdb::MsMs
367194
Specdb::MsMs
2760886
Specdb::MsMs
2760887
Specdb::MsMs
2760888
Specdb::MsMs
2944791
Specdb::MsMs
2944792
Specdb::MsMs
2944793
HMDB40158
#<Reference:0x000055567618f570>
cantaloupe rind
fruity
green
guaiacwood
spicy
sweet
tropical
waxy