chempirical

Diethyl fumarate

C8H12O4CAS 623-91-6172.18 g/mol

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AlkeneEster

Properties

Molecular formula
C8H12O4
Molar mass
172.18 g/mol
Exact mass
172.0736 Da
Density
1.05 g/mL
Melting point
0.6 °C
Boiling point
218.5 °C
logP
0.67Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
623-91-6
SMILES
CCOC(=O)/C=C/C(=O)OCC
InChIKey
IEPRKVQEAMIZSS-AATRIKPKSA-N
InChI
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

10 names
  • 2-Butenedioic acid (2E)-, 1,4-diethyl ester
  • Fumaric acid, diethyl ester
  • 2-Butenedioic acid (E)-, diethyl ester
  • 2-Butenedioic acid (2E)-, diethyl ester
  • Ethyl fumarate
  • NSC 20954
  • (2E)-2-Butenedioic acid diethyl ester
  • (E)-But-2-enedioic acid diethyl ester
  • Diethyl (E)-but-2-enedioate
  • Diethyl fumaric acid ester

Work with Diethyl fumarate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl trans-crotonate623-70-177 % similar Ethyl 3-ethoxy-2-propenoate1001-26-974 % similar Ethyl (2E)-3-ethoxy-2-propenoate5941-55-974 % similar Monoethyl fumarate2459-05-472 % similar Ethyl sorbate2396-84-168 % similar Ethyl (2E)-4-oxo-2-butenoate2960-66-968 % similar Ethyl (2E)-3-(dimethylamino)-2-propenoate1117-37-965 % similar Ethyl trans-2-hexenoate27829-72-765 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,4-Cyclohexanedicarboxylic acid1076-97-7 Ethyl 2,4-dioxohexanoate13246-52-1 Diethyl maleate141-05-9 1,2-Cyclohexanedicarboxylic acid1687-30-5 (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-0 cis-1,4-Diacetoxy-2-butene25260-60-0 (3Ar,4S,5R,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[B]furan-2-one32233-40-2 Diethyl methylidenemalonate3377-20-6

Elsewhere

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