1.0
2010-04-08 22:08:38 UTC
2018-05-28 23:24:26 UTC
FDB009570
3-Hexenyl 2-methylbutyrate
It is used as a food additive .
3-Hexenyl 2-methylbutanoate
Butanoic acid, 2-methyl-, 3-hexen-1-yl ester
Butanoic acid, 2-methyl-, 3-hexenyl ester
Butyric acid, 2-methyl-, 3-hexenyl ester
Hex-3-enyl 2-methylbutanoate
Hex-3-enyl 2-methylbutyrate
C11H20O2
184.2753
184.146329884
hex-3-en-1-yl 2-methylbutanoate
hex-3-en-1-yl 2-methylbutanoate
10094-41-4
CCC=CCCOC(=O)C(C)CC
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3
JKKGTSUICJWEKB-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
3.71
logs
-3.11
solubility
1.43e-01 g/l
logp
3.46
pka_strongest_basic
-7.1
iupac
hex-3-en-1-yl 2-methylbutanoate
average_mass
184.2753
mono_mass
184.146329884
smiles
CCC=CCCOC(=O)C(C)CC
formula
C11H20O2
inchi
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3
inchikey
JKKGTSUICJWEKB-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
55.41
polarizability
22.28
rotatable_bond_count
7
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
25539
Specdb::CMs
171754
Specdb::MsMs
63030
Specdb::MsMs
63031
Specdb::MsMs
63032
Specdb::MsMs
119898
Specdb::MsMs
119899
Specdb::MsMs
119900
Specdb::MsMs
2388338
Specdb::MsMs
2388339
Specdb::MsMs
2388340
Specdb::MsMs
2574004
Specdb::MsMs
2574005
Specdb::MsMs
2574006
HMDB32320
#<Reference:0x00005556732cff78>
apple
fresh
fruity
green
herbal
pineapple
sweet
warm