1.0
2011-10-02 06:37:53 UTC
2017-03-11 23:01:12 UTC
FDB029781
Diethyl maleate
Flavouring compound [Superscent]
C8H12O4
172.1785
172.073558872
1,4-diethyl (2Z)-but-2-enedioate
diethyl maleate
623-91-6
CCOC(=O)\C=C/C(=O)OCC
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-
IEPRKVQEAMIZSS-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
Dicarboxylic acids and derivatives
Enoate esters
Hydrocarbon derivatives
Organic oxides
Aliphatic acyclic compound
Alpha,beta-unsaturated carboxylic ester
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Dicarboxylic acid or derivatives
Enoate ester
Fatty acid ester
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
ethyl ester
maleate ester
logp
1.34
logs
-1.77
solubility
2.90e+00 g/l
logp
1.43
pka_strongest_basic
-6.5
iupac
1,4-diethyl (2Z)-but-2-enedioate
average_mass
172.1785
mono_mass
172.073558872
smiles
CCOC(=O)\C=C/C(=O)OCC
formula
C8H12O4
inchi
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-
inchikey
IEPRKVQEAMIZSS-WAYWQWQTSA-N
polar_surface_area
52.6
refractivity
43.64
polarizability
17.11
rotatable_bond_count
6
acceptor_count
2
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
7974
Specdb::MsIr
7975
Specdb::CMs
12642
Specdb::CMs
27192
Specdb::CMs
27500
Specdb::CMs
27692
Specdb::CMs
29380
Specdb::CMs
29731
Specdb::CMs
29739
Specdb::CMs
101969
Specdb::CMs
101970
Specdb::CMs
101971
Specdb::CMs
101972
Specdb::CMs
101973
Specdb::CMs
101974
Specdb::CMs
137210
Specdb::CMs
144944
Specdb::MsMs
73059
Specdb::MsMs
73060
Specdb::MsMs
73061
Specdb::MsMs
132138
Specdb::MsMs
132139
Specdb::MsMs
132140
Specdb::MsMs
2744511
Specdb::MsMs
2744512
Specdb::MsMs
2744513
Specdb::MsMs
2937043
Specdb::MsMs
2937044
Specdb::MsMs
2937045
Specdb::NmrOneD
27422
Specdb::NmrOneD
27423
Specdb::NmrOneD
27424
Specdb::NmrOneD
27425
Specdb::NmrOneD
27426
Specdb::NmrOneD
27427
Specdb::NmrOneD
27428
Specdb::NmrOneD
27429
Specdb::NmrOneD
27430
Specdb::NmrOneD
27431
Specdb::NmrOneD
27432
Specdb::NmrOneD
27433
Specdb::NmrOneD
27434
Specdb::NmrOneD
27435
Specdb::NmrOneD
27436
Specdb::NmrOneD
27437
Specdb::NmrOneD
27438
Specdb::NmrOneD
27439
Specdb::NmrOneD
27440
Specdb::NmrOneD
27441
banana