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Molecule
Dimethyl Fumarate
CAS: 624-49-7 · C6H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 624-49-7
- Molecular Formula
- C6H8O4
- Molecular Mass
- 144.13 g/mol
Identifiers
CAS Registry Number
624-49-7
SMILES
COC(=O)/C=C/C(=O)OC
InChI Key
LDCRTTXIJACKKU-ONEGZZNKSA-N
InChI
InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
Names and Synonyms
- Dimethyl Fumarate Synonym
- 2-Butenedioic acid (2E)-, 1,4-dimethyl ester Synonym
- Fumaric acid, dimethyl ester Synonym
- 2-Butenedioic acid (E)-, dimethyl ester Synonym
- 2-Butenedioic acid (2E)-, dimethyl ester Synonym
- Allomaleic acid dimethyl ester Synonym
- Boletic acid dimethyl ester Synonym
- trans-Butenedioic acid dimethyl ester Synonym
- Dimethyl fumarate Synonym
- trans-1,2-Ethylenedicarboxylic acid dimethyl ester Synonym
- Methyl fumarate Synonym
- Dimethyl trans-ethylenedicarboxylate Synonym
- Dimethyl (E)-butenedioate Synonym
- (2E)-2-Butenedioic acid dimethyl ester Synonym
- (E)-But-2-enedioic acid dimethyl ester Synonym
- NSC 167432 Synonym
- NSC 25942 Synonym
- AZL-O 211089 Synonym
- Dimethyl (E)-2-butenedioate Synonym
- BG 00012 Synonym
- Panaclar Synonym
- BG 12 Synonym
- Tecfidera Synonym
- Tecfira Synonym
- (E)-2-Butenedioic acid dimethyl ester Synonym
- Skilarence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.13 g/mol | CAS Common Chemistry |
| 144.12599999999998 g/mol | RDKit | |
| 144.126 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0283 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_fumarate | CAS Common Chemistry |
| Boiling Point | 193 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=LDCRTTXIJACKKU-ONEGZZNKSA-N | CAS Common Chemistry |
| Melting Point | 103.5 °C | CAS Common Chemistry |
| Name | Dimethyl fumarate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | -0.11140000000000017 | RDKit |
| -0.1114 | RDKit | |
| Molar Refractivity | 33.172 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 144.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 144.13 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O4.
