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Molecule
Disodium Fumarate
CAS: 17013-01-3 · C4H4Na2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17013-01-3
- Molecular Formula
- C4H4Na2O4
- Molecular Mass
- 162.05 g/mol
Identifiers
CAS Registry Number
17013-01-3
SMILES
O=C(O)/C=C/C(=O)O.[Na].[Na]
InChI Key
VXXVUHAXJHEYFH-SEPHDYHBSA-N
InChI
InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/b2-1+;;
Names and Synonyms
- Disodium Fumarate Common Name
- 2-Butenedioic acid (2E)-, sodium salt (1:2) Synonym
- Fumaric acid, disodium salt Synonym
- 2-Butenedioic acid (E)-, disodium salt Synonym
- 2-Butenedioic acid (2E)-, disodium salt Synonym
- Disodium fumarate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.05 g/mol | CAS Common Chemistry |
| 162.052 g/mol | RDKit | |
| 164.068 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C=CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/b2-1+;; | CAS Common Chemistry |
| InChI Key | InChIKey=VXXVUHAXJHEYFH-SEPHDYHBSA-N | CAS Common Chemistry |
| Name | Disodium fumarate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | -1.0497999999999998 | RDKit |
| -1.0498 | RDKit | |
| Molar Refractivity | 35.919599999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.990497168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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5
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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 = 162.05 g/mol. Edit any field — others recompute live.
