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Sodium 3-Hydroxybutyrate
CAS: 306-31-0 | C4H8NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
306-31-0
Molecular Formula:
C4H8NaO3
Molecular Weight:
127.09499999999998 g/mol
Names and Synonyms:
Sodium 3-Hydroxybutyrate
Butanoic acid, 3-hydroxy-, sodium salt (1:1)
Butyric acid, 3-hydroxy-, monosodium salt
Butanoic acid, 3-hydroxy-, monosodium salt
Butyric acid, 3-hydroxy-, sodium salt
Sodium β-hydroxybutyrate
β-Hydroxybutyric acid sodium salt
Sodium 3-hydroxybutyrate
Sodium dl-β-hydroxybutyrate
DL-β-Hydroxybutyric acid sodium salt
Identifiers:
SMILES:
CC(O)CC(=O)O.[Na]
InChI:
InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(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 | 127.09499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.03711339600001 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 | 2 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 | 57.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.5388999999999999 | RDKit |
| molecular_mass | 127.09 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=C(O)CC(O)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7); None | Legacy Database |
| cas-inchi-key | InChIKey=CWQQGENZHRKCMJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 160 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | Sodium 3-hydroxybutyrate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.687599999999993 | RDKit |
