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Molecule
Disodium Α-Ketoglutarate
CAS: 305-72-6 · C5H6Na2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 305-72-6
- Molecular Formula
- C5H6Na2O5
- Molecular Mass
- 192.08 g/mol
Identifiers
CAS Registry Number
305-72-6
SMILES
O=C(O)CCC(=O)C(=O)O.[Na].[Na]
InChI Key
KAKVUJUFLAFRKG-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O5.2Na/c6-3(5(9)10)1-2-4(7)8;;/h1-2H2,(H,7,8)(H,9,10);;
Names and Synonyms
- Disodium Α-Ketoglutarate Synonym
- Pentanedioic acid, 2-oxo-, sodium salt (1:2) Synonym
- Glutaric acid, 2-oxo-, disodium salt Synonym
- Pentanedioic acid, 2-oxo-, disodium salt Synonym
- Disodium α-ketoglutarate Synonym
- Disodium 2-oxoglutarate Synonym
- 2-Oxoglutaric acid disodium salt Synonym
- α-Oxoglutaric acid disodium salt Synonym
- Disodium 2-oxopentanedioate Synonym
- α-Ketoglutaric acid disodium salt Synonym
- α-Ketoglutarate disodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.08 g/mol | CAS Common Chemistry |
| 192.07800000000003 g/mol | RDKit | |
| 192.078 g/mol | RDKit | |
| 194.094 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(=O)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O5.2Na/c6-3(5(9)10)1-2-4(7)8;;/h1-2H2,(H,7,8)(H,9,10);; | CAS Common Chemistry |
| InChI Key | InChIKey=KAKVUJUFLAFRKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium α-ketoglutarate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | -1.2567 | RDKit |
| Molar Refractivity | 41.0206 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 192.001061852 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 = 192.08 g/mol. Edit any field — others recompute live.
