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Molecule
Α-Ketoglutaric Acid
CAS: 328-50-7 · C5H6O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 328-50-7
- Molecular Formula
- C5H6O5
- Molecular Mass
- 146.10 g/mol
Identifiers
CAS Registry Number
328-50-7
SMILES
O=C(O)CCC(=O)C(=O)O
InChI Key
KPGXRSRHYNQIFN-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
Names and Synonyms
- Α-Ketoglutaric Acid Common Name
- Pentanedioic acid, 2-oxo- Synonym
- Glutaric acid, 2-oxo- Synonym
- 2-Oxopentanedioic acid Synonym
- α-keto-Glutaric acid Synonym
- α-Oxoglutaric acid Synonym
- 2-Oxoglutaric acid Synonym
- 2-Oxo-1,5-pentanedioic acid Synonym
- 2-Ketoglutaric acid Synonym
- α-Ketoglutaric acid Synonym
- α-Oxopentanedioic acid Synonym
- NSC 17391 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.10 g/mol | CAS Common Chemistry |
| 146.098 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.64 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%91-Ketoglutaric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115.5 °C | CAS Common Chemistry |
| Name | 2-Oxoglutaric acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | -0.49509999999999993 | RDKit |
| -0.4951 | RDKit | |
| Molar Refractivity | 29.512599999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 146.021523292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 146.10 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O5.
