Back to Search
Sodium Octyl Sulfate
CAS: 142-31-4 | C8H18NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142-31-4
Molecular Formula:
C8H18NaO4S
Molecular Mass:
233.29 g/mol
Names and Synonyms:
Sodium Octyl Sulfate
Sulfuric acid, monooctyl ester, sodium salt (1:1)
Octyl sodium sulfate
Sulfuric acid, monooctyl ester, sodium salt
Sodium octyl sulfate
Sodium n-octyl sulfate
Sodium octyl sulphate
Duponol 80
Cycloryl OS
SOS
Sipex OLS
Polystep B 29
Sulfochem NOS
Texapon 842
Disponil SOS 842
Sodium monooctyl sulfate
Sodium caprylyl sulfate
Identifiers:
SMILES:
CCCCCCCCOS(=O)(=O)O.[Na]
InChI:
InChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);
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 | 233.29 g/mol | CAS Common Chemistry |
| 233.28500000000003 g/mol | RDKit | |
| 233.082349336 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)OCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=RKHXPFOXAKNGEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium octyl sulfate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 1.7855 | RDKit |
| Molar Refractivity | 56.63060000000004 | RDKit |
