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Sodium Butyrate
CAS: 156-54-7 | C4H8NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
156-54-7
Molecular Formula:
C4H8NaO2
Molecular Weight:
111.09599999999998 g/mol
Names and Synonyms:
Sodium Butyrate
Butanoic acid, sodium salt (1:1)
Butyric acid, sodium salt
Butanoic acid, sodium salt
Sodium butyrate
Sodium butanoate
Butyrate sodium
Sodium n-butyrate
Sodium propanecarboxylate
Gustor XXI B 70
Adimix
Identifiers:
SMILES:
CCCC(=O)O.[Na]
InChI:
InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);
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 | 111.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sodium_butyrate None | Legacy Database |
| cas-canonical-smile | [Na].O=C(O)CCC None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6); None | Legacy Database |
| cas-inchi-key | InChIKey=SWEYNHYBJHPVJL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 251 °C None | Legacy Database |
| cas-name | Sodium butyrate None | Legacy Database |
| wikipedia-name | Sodium butyrate None | Legacy Database |
| LogP | 0.4902999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.09599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.042198776 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.29779999999999 | RDKit |
