Back to Search
Molecule
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 Mass
- 125.08 g/mol
Identifiers
CAS Registry Number
2013-26-5
SMILES
CCC(=O)C(=O)O.[Na]
InChI Key
XLTHMCKKCRLNGQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O3.Na/c1-2-3(5)4(6)7;/h2H2,1H3,(H,6,7);
Names and Synonyms
- Butanoic Acid, 2-Oxo-, Sodium Salt (1:1) Systematic Name
- Butanoic acid, 2-oxo-, sodium salt (1:1) Synonym
- Butyric acid, 2-oxo-, sodium salt Synonym
- Butanoic acid, 2-oxo-, sodium salt Synonym
- Sodium 2-oxobutyrate Synonym
- Sodium α-ketobutyrate Synonym
- 2-Oxobutyric acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.08 g/mol | CAS Common Chemistry |
| 125.07899999999998 g/mol | RDKit | |
| 125.079 g/mol | RDKit | |
| 126.087 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O3.Na/c1-2-3(5)4(6)7;/h2H2,1H3,(H,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=XLTHMCKKCRLNGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanoic acid, 2-oxo-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.33070000000000005 | RDKit |
| -0.3307 | RDKit | |
| Molar Refractivity | 28.687799999999992 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 125.02146333200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 125.08 g/mol. Edit any field — others recompute live.
