Dimethyl fumarate
Properties
- Molecular formula
- C6H8O4
- Molar mass
- 144.13 g/mol
- Exact mass
- 144.0423 Da
- Density
- 1.0283 g/mL (at 20 °C)
- Melting point
- 103.5 °C
- Boiling point
- 193 °C
- logP
- -0.11Crippen estimate
- Polar surface area
- 52.6 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 2
- Double bonds
- EE/Z, in SMILES order
Hazards
Warning
- H312 Harmful in contact with skin100% of notifiers
- H315 Causes skin irritation44.5% of notifiers
- H317 May cause an allergic skin reaction41.5% of notifiers
- H319 Causes serious eye irritation42.1% of notifiers
- H335 May cause respiratory irritation15.9% of notifiers
- H411 Toxic to aquatic life with long lasting effects12.2% of notifiers
Aggregated from 164 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
624-49-7SMILES
COC(=O)/C=C/C(=O)OCInChIKey
LDCRTTXIJACKKU-ONEGZZNKSA-NInChI
InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
24 names · show all
- 2-Butenedioic acid (2E)-, 1,4-dimethyl ester
- Fumaric acid, dimethyl ester
- 2-Butenedioic acid (E)-, dimethyl ester
- 2-Butenedioic acid (2E)-, dimethyl ester
- Allomaleic acid dimethyl ester
- Boletic acid dimethyl ester
- trans-Butenedioic acid dimethyl ester
- trans-1,2-Ethylenedicarboxylic acid dimethyl ester
- Methyl fumarate
- Dimethyl trans-ethylenedicarboxylate
- Dimethyl (E)-butenedioate
- (2E)-2-Butenedioic acid dimethyl ester
- (E)-But-2-enedioic acid dimethyl ester
- NSC 167432
- NSC 25942
- AZL-O 211089
- Dimethyl (E)-2-butenedioate
- BG 00012
- Panaclar
- BG 12
- Tecfidera
- Tecfira
- (E)-2-Butenedioic acid dimethyl ester
- Skilarence
Work with Dimethyl 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
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Methyl crotonate623-43-874 % similar
Monomethyl fumarate2756-87-868 % similar
Monomethyl maleate3052-50-468 % similar
Methyl 3-methoxyacrylate34846-90-767 % similar
Methyl trans-β-methoxyacrylate5788-17-067 % similar
Methyl 2,4-hexadienoate1515-80-664 % similar
Methyl glyoxylate922-68-960 % similar
Methyl 4-bromo-2-butenoate1117-71-158 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.