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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 Weight:
139.06199999999998 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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.06 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=C(O)C=CC(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/b2-1+; None | Legacy Database |
| cas-inchi-key | InChIKey=RYDFXSRVZBYYJV-TYYBGVCCSA-N None | Legacy Database |
| cas-name | Sodium fumarate None | Legacy Database |
| LogP | -0.6689999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.06199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.000727888 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.6 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.16559999999999 | RDKit |
