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Molecule
Sodium Α-Ketoisocaproate
CAS: 4502-00-5 · C6H10NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4502-00-5
- Molecular Formula
- C6H10NaO3
- Molecular Mass
- 153.13 g/mol
Identifiers
CAS Registry Number
4502-00-5
SMILES
CC(C)CC(=O)C(=O)O.[Na]
InChI Key
NVPLKQSQRQOWCP-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);
Names and Synonyms
- Sodium Α-Ketoisocaproate Common Name
- Pentanoic acid, 4-methyl-2-oxo-, sodium salt (1:1) Synonym
- Sodium 2-ketoisocaproate Synonym
- 2-Oxo-4-methylpentanoic acid sodium salt Synonym
- Valeric acid, 4-methyl-2-oxo-, sodium salt Synonym
- Pentanoic acid, 4-methyl-2-oxo-, sodium salt Synonym
- Sodium α-ketoisocaproate Synonym
- Sodium α-keto-isocaproate Synonym
- 4-Methyl-2-oxopentanoic acid sodium salt Synonym
- Sodium α-oxoisocaproate Synonym
- Sodium 4-methyl-2-oxopentanoate Synonym
- Sodium 4-methyl-2-oxovalerate Synonym
- 2-Ketoisocaproic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.13 g/mol | CAS Common Chemistry |
| 153.133 g/mol | RDKit | |
| 154.141 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(=O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=NVPLKQSQRQOWCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium α-ketoisocaproate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.30539999999999984 | RDKit |
| 0.3054 | RDKit | |
| Molar Refractivity | 37.8518 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 153.05276346 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 153.13 g/mol. Edit any field — others recompute live.
