Back to Search
Molecule
Sodium Hexanoate
CAS: 10051-44-2 · C6H12NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10051-44-2
- Molecular Formula
- C6H12NaO2
- Molecular Mass
- 139.15 g/mol
Identifiers
CAS Registry Number
10051-44-2
SMILES
CCCCCC(=O)O.[Na]
InChI Key
BVAAYLKACPDWPX-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);
Names and Synonyms
- Sodium Hexanoate Common Name
- Hexanoic acid, sodium salt (1:1) Synonym
- Hexanoic acid, sodium salt Synonym
- Sodium caproate Synonym
- Sodium hexanoate Synonym
- Sodium hexoate Synonym
- Sodium capronate Synonym
- Sodium n-caproate Synonym
- Caproic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.15 g/mol | CAS Common Chemistry |
| 139.14999999999998 g/mol | RDKit | |
| 140.158 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=BVAAYLKACPDWPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | Sodium hexanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.2705 | RDKit |
| Molar Refractivity | 37.53179999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 139.07349890400002 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 = 139.15 g/mol. Edit any field — others recompute live.
