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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 Weight:
153.133 g/mol
Names and Synonyms:
Sodium Α-Ketoisocaproate
2-Ketoisocaproic acid sodium salt
Sodium 4-methyl-2-oxovalerate
Sodium 4-methyl-2-oxopentanoate
Sodium α-oxoisocaproate
4-Methyl-2-oxopentanoic acid sodium salt
Sodium α-keto-isocaproate
Sodium α-ketoisocaproate
Pentanoic acid, 4-methyl-2-oxo-, sodium salt
Valeric acid, 4-methyl-2-oxo-, sodium salt
2-Oxo-4-methylpentanoic acid sodium salt
Sodium 2-ketoisocaproate
Pentanoic acid, 4-methyl-2-oxo-, sodium salt (1:1)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.13 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=C(O)C(=O)CC(C)C | Legacy Database | |
| cas-inchi | InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9); | Legacy Database | |
| cas-inchi-key | InChIKey=NVPLKQSQRQOWCP-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Sodium α-ketoisocaproate | Legacy Database | |
| LogP | 0.30539999999999984 | RDKit | |
| Molecular | Molecular Weight | 153.133 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.05276346 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 37.8518 | RDKit |
