chempirical

Monoethyl fumarate

C6H8O4CAS 2459-05-4144.13 g/mol

Open in Covalent MOL file
OOOOH
AlkeneCarboxylic acidEster

Properties

Molecular formula
C6H8O4
Molar mass
144.13 g/mol
Exact mass
144.0423 Da
Density
1.4382 g/mL (at 87 °C)
Melting point
70 °C
Boiling point
146–149 °C (at 18 Torr)
logP
0.19Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
2459-05-4
SMILES
CCOC(=O)/C=C/C(=O)O
InChIKey
XLYMOEINVGRTEX-ONEGZZNKSA-N
InChI
InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+

Weigh it out

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

Names and synonyms

9 names
  • 2-Butenedioic acid (2E)-, 1-ethyl ester
  • Fumaric acid, monoethyl ester
  • 2-Butenedioic acid (E)-, monoethyl ester
  • Fumaric acid, ethyl ester
  • 2-Butenedioic acid (2E)-, monoethyl ester
  • Ethyl hydrogen fumarate
  • Monoethyl trans-2-butenedioate
  • (E)-4-Ethoxy-4-oxo-2-butenoic acid
  • (E)-4-Ethoxy-4-oxobut-2-enoic acid

Work with Monoethyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diethyl maleate141-05-972 % similar Diethyl fumarate623-91-672 % similar Monobutyl maleate925-21-364 % similar Monooctyl maleate2370-71-060 % similar Ethyl trans-crotonate623-70-159 % similar Ethyl 3-ethoxy-2-propenoate1001-26-957 % similar Monomethyl fumarate2756-87-857 % similar Monomethyl maleate3052-50-457 % similar

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

Same formula

(±)-trans-1,2-Cyclobutanedicarboxylic acid1124-13-6 1,1-Cyclopropanedicarboxylic acid monomethyl ester113020-21-6 D-Lactide13076-17-0 Meldrum'S acid2033-24-1 Methyl β-acetylpyruvate20577-61-1 2-Carboxyethyl acrylate24615-84-7 2-(2-Propen-1-yl)propanedioic acid2583-25-7 L-Lactide homopolymer33135-50-1

Elsewhere

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