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Pentanedioic Acid, 2-Oxo-, Potassium Salt (1:1)
CAS: 997-43-3 | C5H6KO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
997-43-3
Molecular Formula:
C5H6KO5
Molecular Mass:
185.20 g/mol
Names and Synonyms:
Pentanedioic Acid, 2-Oxo-, Potassium Salt (1:1)
Pentanedioic acid, 2-oxo-, potassium salt (1:1)
Glutaric acid, 2-oxo-, potassium salt
Pentanedioic acid, 2-oxo-, monopotassium salt
Potassium hydrogen α-ketoglutarate
Identifiers:
SMILES:
O=C(O)CCC(=O)C(=O)O.[K]
InChI:
InChI=1S/C5H6O5.K/c6-3(5(9)10)1-2-4(7)8;/h1-2H2,(H,7,8)(H,9,10);
Key Properties
Density
1.74 g/cm³
CAS Common Chemistry
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 | 185.20 g/mol | CAS Common Chemistry |
| 185.19600000000003 g/mol | RDKit | |
| 184.985229972 g/mol | RDKit | |
| Density | 1.74 g/cm³ | CAS Common Chemistry |
| 1.74 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [K].O=C(O)C(=O)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O5.K/c6-3(5(9)10)1-2-4(7)8;/h1-2H2,(H,7,8)(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=KMXFRXLEEMEGTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentanedioic acid, 2-oxo-, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | -0.8758999999999999 | RDKit |
| Molar Refractivity | 35.2666 | RDKit |
