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Disodium Α-Ketoglutarate
CAS: 305-72-6 | C5H6Na2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
305-72-6
Molecular Formula:
C5H6Na2O5
Molecular Mass:
192.08 g/mol
Names and Synonyms:
Disodium Α-Ketoglutarate
Pentanedioic acid, 2-oxo-, sodium salt (1:2)
Glutaric acid, 2-oxo-, disodium salt
Pentanedioic acid, 2-oxo-, disodium salt
Disodium α-ketoglutarate
Disodium 2-oxoglutarate
2-Oxoglutaric acid disodium salt
α-Oxoglutaric acid disodium salt
Disodium 2-oxopentanedioate
α-Ketoglutaric acid disodium salt
α-Ketoglutarate disodium
Identifiers:
SMILES:
O=C(O)CCC(=O)C(=O)O.[Na].[Na]
InChI:
InChI=1S/C5H6O5.2Na/c6-3(5(9)10)1-2-4(7)8;;/h1-2H2,(H,7,8)(H,9,10);;
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 | 192.08 g/mol | CAS Common Chemistry |
| 192.07800000000003 g/mol | RDKit | |
| 192.001061852 g/mol | RDKit | |
| 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 | RDKit |
