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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
Names and Synonyms:
Sodium Hexanoate
Hexanoic acid, sodium salt (1:1)
Hexanoic acid, sodium salt
Sodium caproate
Sodium hexanoate
Sodium hexoate
Sodium capronate
Sodium n-caproate
Caproic acid sodium salt
Identifiers:
SMILES:
CCCCCC(=O)O.[Na]
InChI:
InChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);
Key Properties
Melting Point
225 °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 | 139.15 g/mol | CAS Common Chemistry |
| 139.14999999999998 g/mol | RDKit | |
| 139.07349890400002 g/mol | RDKit | |
| 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 | RDKit |
