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Molecule
Butanedioic Acid, 2-Hydroxy-, Sodium Salt (1:2), (2S)-
CAS: 138-09-0 · C4H6Na2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138-09-0
- Molecular Formula
- C4H6Na2O5
- Molecular Mass
- 180.07 g/mol
Identifiers
CAS Registry Number
138-09-0
SMILES
O=C(O)C[C@H](O)C(=O)O.[Na].[Na]
InChI Key
CBVOCNWSAAUNIY-JIZZDEOASA-N
InChI
InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/t2-;;/m0../s1
Names and Synonyms
- Butanedioic Acid, 2-Hydroxy-, Sodium Salt (1:2), (2S)- Synonym
- Butanedioic acid, 2-hydroxy-, sodium salt (1:2), (2S)- Synonym
- Malic acid, disodium salt, (-)- Synonym
- Butanedioic acid, hydroxy-, disodium salt, (S)- Synonym
- Butanedioic acid, hydroxy-, disodium salt, (2S)- Synonym
- Sodium L-malate Synonym
- Disodium L-malate Synonym
- L-Hydroxysuccinic acid disodium salt Synonym
- Disodium (-)-malate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.07 g/mol | CAS Common Chemistry |
| 180.067 g/mol | RDKit | |
| 182.083 g/mol | chempirical lib | |
| 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);;/t2-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CBVOCNWSAAUNIY-JIZZDEOASA-N | CAS Common Chemistry |
| Name | Butanedioic acid, 2-hydroxy-, sodium salt (1:2), (2S)- | 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 |
| -1.855 | RDKit | |
| Molar Refractivity | 37.403400000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 180.001061852 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 = 180.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Na2O5.
