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Sodium 3-Methyl-2-Oxobutanoate
CAS: 3715-29-5 | C5H8NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3715-29-5
Molecular Formula:
C5H8NaO3
Molecular Weight:
139.10599999999997 g/mol
Names and Synonyms:
Sodium 3-Methyl-2-Oxobutanoate
Sodium 3-methyl-2-oxobutanoate
3-Methyl-2-oxobutanoic acid sodium salt
Sodium dimethylpyruvate
Sodium 3-methyl-2-oxobutyrate
Sodium α-oxoisovalerate
Sodium α-ketoisovalerate
Butanoic acid, 3-methyl-2-oxo-, sodium salt
Butyric acid, 3-methyl-2-oxo-, sodium salt
Butanoic acid, 3-methyl-2-oxo-, sodium salt (1:1)
Identifiers:
SMILES:
CC(C)C(=O)C(=O)O.[Na]
InChI:
InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.11 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=C(O)C(=O)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8); None | Legacy Database |
| cas-inchi-key | InChIKey=ZYUOMWUHRSDZMY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 223-226 °C None | Legacy Database |
| cas-name | Sodium 3-methyl-2-oxobutanoate None | Legacy Database |
| LogP | -0.08470000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.10599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.037113396 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.23479999999999 | RDKit |
