Back to Search
Sodium Α-Ketoisocaproate
CAS: 4502-00-5 | C6H10NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4502-00-5
Molecular Formula:
C6H10NaO3
Molecular Mass:
153.13 g/mol
Names and Synonyms:
Sodium Α-Ketoisocaproate
Pentanoic acid, 4-methyl-2-oxo-, sodium salt (1:1)
Sodium 2-ketoisocaproate
2-Oxo-4-methylpentanoic acid sodium salt
Valeric acid, 4-methyl-2-oxo-, sodium salt
Pentanoic acid, 4-methyl-2-oxo-, sodium salt
Sodium α-ketoisocaproate
Sodium α-keto-isocaproate
4-Methyl-2-oxopentanoic acid sodium salt
Sodium α-oxoisocaproate
Sodium 4-methyl-2-oxopentanoate
Sodium 4-methyl-2-oxovalerate
2-Ketoisocaproic acid sodium salt
Identifiers:
SMILES:
CC(C)CC(=O)C(=O)O.[Na]
InChI:
InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);
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 | 153.13 g/mol | CAS Common Chemistry |
| 153.133 g/mol | RDKit | |
| 153.05276346 g/mol | RDKit | |
| 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 |
| LogP | 0.30539999999999984 | RDKit |
| Molar Refractivity | 37.8518 | RDKit |
