1.0
2010-04-08 22:13:10 UTC
2015-07-20 23:39:51 UTC
FDB017572
2-Hexenyl isovalerate
Flavouring ingredient
(2E)-2-Hexenyl 3-methylbutanoate
(E)-2-Hexenyl isovalerate
(E)-Hex-2-enyl isovalerate
2-Hexenyl isovalerate
3-Methyl-2-hexenyl ester(e)-butanoic acid
Butanoic acid, 3-methyl-, (2E)-2-hexen-1-yl ester
Butanoic acid, 3-methyl-, (2E)-2-hexenyl ester
Butanoic acid, 3-methyl-, 2-hexenyl ester, (E)-
FEMA 3930
Trans-2-hexenyl Isovalerate
C11H20O2
184.2753
184.146329884
(2E)-hex-2-en-1-yl 3-methylbutanoate
(2E)-hex-2-en-1-yl 3-methylbutanoate
68698-59-9
CCC\C=C\COC(=O)CC(C)C
InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
SAVRWHQEMHIAEB-VOTSOKGWSA-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
3.77
logs
-3.23
solubility
1.10e-01 g/l
logp
3.36
pka_strongest_basic
-7
iupac
(2E)-hex-2-en-1-yl 3-methylbutanoate
average_mass
184.2753
mono_mass
184.146329884
smiles
CCC\C=C\COC(=O)CC(C)C
formula
C11H20O2
inchi
InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
inchikey
SAVRWHQEMHIAEB-VOTSOKGWSA-N
polar_surface_area
26.3
refractivity
55.23
polarizability
22.49
rotatable_bond_count
7
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
10491
Specdb::CMs
28378
Specdb::CMs
101950
Specdb::CMs
145940
Specdb::MsIr
7865
Specdb::MsIr
7866
Specdb::MsMs
289126
Specdb::MsMs
289127
Specdb::MsMs
289128
Specdb::MsMs
328459
Specdb::MsMs
328460
Specdb::MsMs
328461
Specdb::MsMs
2776727
Specdb::MsMs
2776728
Specdb::MsMs
2776729
Specdb::MsMs
2901738
Specdb::MsMs
2901739
Specdb::MsMs
2901740
HMDB38274
#<Reference:0x00005556755af340>
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