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Sodium Fumarate
CAS: 7704-73-6 | C4H4NaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7704-73-6
Molecular Formula:
C4H4NaO4
Molecular Mass:
139.06 g/mol
Names and Synonyms:
Sodium Fumarate
2-Butenedioic acid (2E)-, sodium salt (1:?)
Fumaric acid, sodium salt
2-Butenedioic acid (E)-, sodium salt
2-Butenedioic acid (2E)-, sodium salt
Sodium fumarate
Identifiers:
SMILES:
O=C(O)/C=C/C(=O)O.[Na]
InChI:
InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/b2-1+;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.06 g/mol | CAS Common Chemistry |
| 139.06199999999998 g/mol | RDKit | |
| 139.000727888 g/mol | RDKit | |
| 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 | Sodium 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 |
| Molar Refractivity | 30.16559999999999 | RDKit |
