1.0
2010-04-08 22:14:59 UTC
2019-11-26 03:18:51 UTC
FDB020377
Ethyl (E)-3-hexenoate
Present in melon, yellow and purple passion fruits, quince, Chinese quince, prickly pear, kiwi fruit and Mexican breadfruit (Monstera deliciosa). Flavouring agent. Ethyl (E)-3-hexenoate is found in fruits.
3-Hexenoic acid, ethyl ester, (3E)-
Ethyl (3E)-3-hexenoate
Ethyl (E)-3-hexenoate
Ethyl (E)hex-3-enoate
Ethyl (Z)hex-3-enoate
Ethyl 3-hexenoate
Ethyl ester(Z)-3-hexenoic acid
Ethyl hex-3-enoate
Ethyl hydrosorbate
Ethyl trans-3-hexenoate
FEMA 3342
C8H14O2
142.1956
142.099379692
ethyl (3Z)-hex-3-enoate
ethyl (3Z)-hex-3-enoate
64187-83-3
CCOC(=O)C\C=C/CC
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-
VTSFIPHRNAESED-WAYWQWQTSA-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
2.49
logs
-1.82
solubility
2.17e+00 g/l
logp
1.95
pka_strongest_basic
-7.1
iupac
ethyl (3Z)-hex-3-enoate
average_mass
142.1956
mono_mass
142.099379692
smiles
CCOC(=O)C\C=C/CC
formula
C8H14O2
inchi
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-
inchikey
VTSFIPHRNAESED-WAYWQWQTSA-N
polar_surface_area
26.3
refractivity
41.71
polarizability
16.43
rotatable_bond_count
5
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
5215
Specdb::MsIr
5216
Specdb::CMs
25905
Specdb::CMs
147044
Specdb::NmrOneD
112478
Specdb::NmrOneD
112479
Specdb::NmrOneD
112480
Specdb::NmrOneD
112481
Specdb::NmrOneD
112482
Specdb::NmrOneD
112483
Specdb::NmrOneD
112484
Specdb::NmrOneD
112485
Specdb::NmrOneD
112486
Specdb::NmrOneD
112487
Specdb::NmrOneD
112488
Specdb::NmrOneD
112489
Specdb::NmrOneD
112490
Specdb::NmrOneD
112491
Specdb::NmrOneD
112492
Specdb::NmrOneD
112493
Specdb::NmrOneD
112494
Specdb::NmrOneD
112495
Specdb::NmrOneD
112496
Specdb::NmrOneD
112497
Specdb::MsMs
323398
Specdb::MsMs
323399
Specdb::MsMs
323400
Specdb::MsMs
371545
Specdb::MsMs
371546
Specdb::MsMs
371547
Specdb::MsMs
2380716
Specdb::MsMs
2380717
Specdb::MsMs
2380718
Specdb::MsMs
2558220
Specdb::MsMs
2558221
Specdb::MsMs
2558222
HMDB32266
#<Reference:0x0000555674b4a530>
Fruits
Unknown
generic
Prickly pear
Type 1
specific
Opuntia
106975
fresh
fruity
green
metallic
pineapple
sweet