1.0
2010-04-08 22:10:31 UTC
2019-11-26 03:07:58 UTC
FDB013094
2-Hexenyl butanoate
Flavouring agent. 2-Hexenyl butanoate is found in highbush blueberry.
(2E)-2-Hexenyl butyrate
(E)-2-Hexen-1-ol, butanoate
(E)-2-hexenyl butanoate
(E)-2-hexenyl butyrate
2-Hexenyl butanoate
2-Hexenyl ester(Z)-butanoic acid
Butanoic Acid, 2-hexenyl Ester, (z)-
FEMA 3926
trans-2-Hexenyl butanoate
trans-2-Hexenyl butyrate
trans-2-Hexenyl n-butyrate
trans-2-HEXENYLBUTYRATE
C10H18O2
170.2487
170.13067982
(2E)-hex-2-en-1-yl butanoate
(2E)-hex-2-en-1-yl butanoate
53398-83-7
CCC\C=C\COC(=O)CCC
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
PCGACKLJNBBQGM-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
Wax monoesters
logp
3.28
logs
-2.89
solubility
2.21e-01 g/l
logp
3.07
pka_strongest_basic
-7
iupac
(2E)-hex-2-en-1-yl butanoate
average_mass
170.2487
mono_mass
170.13067982
smiles
CCC\C=C\COC(=O)CCC
formula
C10H18O2
inchi
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
inchikey
PCGACKLJNBBQGM-VOTSOKGWSA-N
polar_surface_area
26.3
refractivity
50.68
polarizability
20.75
rotatable_bond_count
7
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
6644
Specdb::MsIr
6645
Specdb::CMs
10997
Specdb::CMs
28362
Specdb::CMs
101648
Specdb::CMs
172964
Specdb::MsMs
57444
Specdb::MsMs
57445
Specdb::MsMs
57446
Specdb::MsMs
113103
Specdb::MsMs
113104
Specdb::MsMs
113105
Specdb::MsMs
2326797
Specdb::MsMs
2326798
Specdb::MsMs
2326799
Specdb::MsMs
2611819
Specdb::MsMs
2611820
Specdb::MsMs
2611821
HMDB34581
#<Reference:0x00005556750e1070>
Blackberry
Type 1
specific
Rubus
Evergreen blackberry
Type 1
specific
Rubus laciniatus
Highbush blueberry
Type 1
specific
Vaccinium corymbosum
69266
apple
banana
fruity
grassy
green
orchid