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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 Mass:
111.10 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);
Key Properties
Melting Point
251 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.10 g/mol | CAS Common Chemistry |
| 111.09599999999998 g/mol | RDKit | |
| 111.042198776 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_butyrate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=SWEYNHYBJHPVJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 251 °C | CAS Common Chemistry |
| Name | Sodium butyrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.4902999999999999 | RDKit |
| Molar Refractivity | 28.29779999999999 | RDKit |
