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Molecule
Sodium Fumarate
CAS: 5873-57-4 · C4H4NaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5873-57-4
- Molecular Formula
- C4H4NaO4
- Molecular Mass
- 139.06 g/mol
Identifiers
CAS Registry Number
5873-57-4
SMILES
O=C(O)/C=C/C(=O)O.[Na]
InChI Key
RYDFXSRVZBYYJV-TYYBGVCCSA-N
InChI
InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/b2-1+;
Names and Synonyms
- Sodium Fumarate Common Name
- 2-Butenedioic acid (2E)-, sodium salt (1:1) Synonym
- Fumaric acid, monosodium salt Synonym
- 2-Butenedioic acid (E)-, monosodium salt Synonym
- 2-Butenedioic acid (2E)-, monosodium salt Synonym
- Monosodium fumarate Synonym
- Sodium hydrogen fumarate Synonym
- Mafusol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.06 g/mol | CAS Common Chemistry |
| 139.06199999999998 g/mol | RDKit | |
| 139.062 g/mol | RDKit | |
| 140.07 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_fumarate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)C=CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/b2-1+; | CAS Common Chemistry |
| InChI Key | InChIKey=RYDFXSRVZBYYJV-TYYBGVCCSA-N | CAS Common Chemistry |
| Name | Monosodium fumarate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | -0.6689999999999998 | RDKit |
| -0.669 | RDKit | |
| Molar Refractivity | 30.16559999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.000727888 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 = 139.06 g/mol. Edit any field — others recompute live.
