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Sodium Octanoate
CAS: 1984-06-1 | C8H16NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1984-06-1
Molecular Formula:
C8H16NaO2
Molecular Mass:
167.20 g/mol
Names and Synonyms:
Sodium Octanoate
Octanoic acid, sodium salt (1:1)
Octanoic acid, sodium salt
Sodium caprylate
Sodium octanoate
Caprylic acid sodium salt
Sodium n-octanoate
Sodium octoate
Identifiers:
SMILES:
CCCCCCCC(=O)O.[Na]
InChI:
InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);
Key Properties
Melting Point
243-245 °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 | 167.20 g/mol | CAS Common Chemistry |
| 167.204 g/mol | RDKit | |
| 167.104799032 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=HGCHUZIWRLBTGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243-245 °C | CAS Common Chemistry |
| Name | Sodium octanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0507 | RDKit |
| Molar Refractivity | 46.76580000000002 | RDKit |
