1.0
2010-04-08 22:04:41 UTC
2015-07-20 21:33:51 UTC
FDB000739
Methyl sorbate
Flavouring ingredient
(E,E)-2,4-hexadienoic acid methyl ester
(e,e)-Methyl 2,4-hexadienoate
(e,e)-Methyl sorbate
2-trans-4-trans-Methyl sorbate
2-trans,4-trans-Methyl sorbate
2,4-Hexadienoic acid, methyl ester
2,4-Hexadienoic acid, methyl ester (9CI)
2,4-Hexadienoic acid, methyl ester, (2E,4E)-
2,4-Hexadienoic acid, methyl ester, (E,E)-
FEMA 3714
Methyl (2E,4E)-2,4-hexadienoate
Methyl (2E,4E)-hexadienoate
methyl (E,E)-2,4-hexadienoate
Methyl (E,E)-hexa-2,4-dienoate
Methyl (e,e)-sorbate
Methyl 2,4-hexadienoate
Methyl 2,4-hexadienoate, (E,E)-
Methyl ester(2e,4e)-2,4-hexadienoic acid
Methyl ester(e,e)-2,4-hexadienoic acid
Methyl ester(e,e)-sorbic acid
Methyl hexa-2,4-dienoate
Methyl sorbate
Methyl sorbate, (e,e)-
Methyl trans,trans-sorbate
Sorbic acid, methyl ester
Sorbic acid, methyl ester, (e,e)-
C7H10O2
126.1531
126.068079564
methyl (2E,4E)-hexa-2,4-dienoate
methyl (2E,4E)-hexa-2,4-dienoate
689-89-4
COC(=O)\C=C\C=C\C
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
KWKVAGQCDSHWFK-VNKDHWASSA-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
Enoate esters
Hydrocarbon derivatives
Methyl esters
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Alpha,beta-unsaturated carboxylic ester
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Enoate ester
Fatty acid ester
Hydrocarbon derivative
Methyl ester
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Liquid
logp
1.89
logs
-1.88
solubility
1.65e+00 g/l
melting_point
Mp 5°
logp
1.83
pka_strongest_basic
-6.8
iupac
methyl (2E,4E)-hexa-2,4-dienoate
average_mass
126.1531
mono_mass
126.068079564
smiles
COC(=O)\C=C\C=C\C
formula
C7H10O2
inchi
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
inchikey
KWKVAGQCDSHWFK-VNKDHWASSA-N
polar_surface_area
26.3
refractivity
38.05
polarizability
14.08
rotatable_bond_count
3
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
3482
Specdb::MsIr
3483
Specdb::CMs
19865
Specdb::CMs
27296
Specdb::CMs
28055
Specdb::CMs
28231
Specdb::CMs
29498
Specdb::CMs
100325
Specdb::CMs
100326
Specdb::CMs
100327
Specdb::CMs
100328
Specdb::CMs
164875
Specdb::MsMs
78648
Specdb::MsMs
78649
Specdb::MsMs
78650
Specdb::MsMs
139050
Specdb::MsMs
139051
Specdb::MsMs
139052
Specdb::MsMs
3049409
Specdb::MsMs
3049410
Specdb::MsMs
3049411
Specdb::MsMs
3117710
Specdb::MsMs
3117711
Specdb::MsMs
3117712
Specdb::NmrOneD
158670
Specdb::NmrOneD
158671
Specdb::NmrOneD
158672
Specdb::NmrOneD
158673
Specdb::NmrOneD
158674
Specdb::NmrOneD
158675
Specdb::NmrOneD
158676
Specdb::NmrOneD
158677
Specdb::NmrOneD
158678
Specdb::NmrOneD
158679
Specdb::NmrOneD
158680
Specdb::NmrOneD
158681
Specdb::NmrOneD
158682
Specdb::NmrOneD
158683
Specdb::NmrOneD
158684
Specdb::NmrOneD
158685
Specdb::NmrOneD
158686
Specdb::NmrOneD
158687
Specdb::NmrOneD
158688
Specdb::NmrOneD
158689
HMDB29582
#<Reference:0x00005556758247b0>
fruity
licorice
pungent