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Molecule
Monomethyl Fumarate
CAS: 2756-87-8 · C5H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2756-87-8
- Molecular Formula
- C5H6O4
- Molecular Mass
- 130.10 g/mol
Identifiers
CAS Registry Number
2756-87-8
SMILES
COC(=O)/C=C/C(=O)O
InChI Key
NKHAVTQWNUWKEO-NSCUHMNNSA-N
InChI
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+
Names and Synonyms
- Monomethyl Fumarate Common Name
- 2-Butenedioic acid (2E)-, 1-methyl ester Synonym
- Fumaric acid, monomethyl ester Synonym
- Fumaric acid, methyl ester Synonym
- 2-Butenedioic acid (E)-, monomethyl ester Synonym
- 2-Butenedioic acid (2E)-, monomethyl ester Synonym
- Monomethyl fumarate Synonym
- Methyl hydrogen fumarate Synonym
- (E)-4-Methoxy-4-oxobut-2-enoic acid Synonym
- (E)-4-Methoxy-4-oxo-but-2-enoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.10 g/mol | CAS Common Chemistry |
| 130.099 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.37 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C=CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=NKHAVTQWNUWKEO-NSCUHMNNSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | Monomethyl fumarate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | -0.19980000000000003 | RDKit |
| -0.1998 | RDKit | |
| Molar Refractivity | 28.79179999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 130.026608672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 130.10 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O4.
