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Molecule
Sodium 3-Hydroxybutyrate
CAS: 150-83-4 · C4H8NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150-83-4
- Molecular Formula
- C4H8NaO3
- Molecular Mass
- 127.09 g/mol
Identifiers
CAS Registry Number
150-83-4
SMILES
CC(O)CC(=O)O.[Na]
InChI Key
CWQQGENZHRKCMJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);
Names and Synonyms
- Sodium 3-Hydroxybutyrate Common Name
- Butanoic acid, 3-hydroxy-, sodium salt (1:1) Synonym
- Butyric acid, 3-hydroxy-, monosodium salt Synonym
- Butanoic acid, 3-hydroxy-, monosodium salt Synonym
- Butyric acid, 3-hydroxy-, sodium salt Synonym
- Sodium β-hydroxybutyrate Synonym
- β-Hydroxybutyric acid sodium salt Synonym
- Sodium 3-hydroxybutyrate Synonym
- Sodium dl-β-hydroxybutyrate Synonym
- DL-β-Hydroxybutyric acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.09 g/mol | CAS Common Chemistry |
| 127.09499999999998 g/mol | RDKit | |
| 127.095 g/mol | RDKit | |
| 128.103 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=CWQQGENZHRKCMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Sodium 3-hydroxybutyrate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.5388999999999999 | RDKit |
| -0.5389 | RDKit | |
| Molar Refractivity | 29.687599999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 127.03711339600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 127.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8NaO3.
