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Butanoic Acid, 2-Oxo-, Sodium Salt (1:1)
CAS: 2013-26-5 | C4H6NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2013-26-5
Molecular Formula:
C4H6NaO3
Molecular Weight:
125.07899999999998 g/mol
Names and Synonyms:
Butanoic Acid, 2-Oxo-, Sodium Salt (1:1)
2-Oxobutyric acid sodium salt
Sodium α-ketobutyrate
Sodium 2-oxobutyrate
Butanoic acid, 2-oxo-, sodium salt
Butyric acid, 2-oxo-, sodium salt
Butanoic acid, 2-oxo-, sodium salt (1:1)
Identifiers:
SMILES:
CCC(=O)C(=O)O.[Na]
InChI:
InChI=1S/C4H6O3.Na/c1-2-3(5)4(6)7;/h2H2,1H3,(H,6,7);
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.07899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.02146333200001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.33070000000000005 | RDKit |
| molecular_mass | 125.08 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=C(O)C(=O)CC None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O3.Na/c1-2-3(5)4(6)7;/h2H2,1H3,(H,6,7); None | Legacy Database |
| cas-inchi-key | InChIKey=XLTHMCKKCRLNGQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Butanoic acid, 2-oxo-, sodium salt (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.687799999999992 | RDKit |
