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Sodium Malate
CAS: 676-46-0 | C4H6Na2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
676-46-0
Molecular Formula:
C4H6Na2O5
Molecular Mass:
180.07 g/mol
Names and Synonyms:
Sodium Malate
Butanedioic acid, 2-hydroxy-, sodium salt (1:2)
Malic acid, disodium salt
Butanedioic acid, hydroxy-, disodium salt
Sodium malate (Na2(C4H4O5))
Disodium malate
DL-Malic acid disodium salt
Disodium DL-malate
Sodium malate
Identifiers:
SMILES:
O=C(O)CC(O)C(=O)O.[Na].[Na]
InChI:
InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;
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 | 180.07 g/mol | CAS Common Chemistry |
| 180.067 g/mol | RDKit | |
| 180.001061852 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_malate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)CC(O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);; | CAS Common Chemistry |
| InChI Key | InChIKey=CBVOCNWSAAUNIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium malate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | -1.854999999999999 | RDKit |
| Molar Refractivity | 37.403400000000005 | RDKit |
