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Molecule
Sodium Octyl Sulfate
CAS: 142-31-4 · C8H18NaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142-31-4
- Molecular Formula
- C8H18NaO4S
- Molecular Mass
- 233.29 g/mol
Identifiers
CAS Registry Number
142-31-4
SMILES
CCCCCCCCOS(=O)(=O)O.[Na]
InChI Key
RKHXPFOXAKNGEV-UHFFFAOYSA-N
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);
Names and Synonyms
- Sodium Octyl Sulfate Common Name
- Sulfuric acid, monooctyl ester, sodium salt (1:1) Synonym
- Octyl sodium sulfate Synonym
- Sulfuric acid, monooctyl ester, sodium salt Synonym
- Sodium octyl sulfate Synonym
- Sodium n-octyl sulfate Synonym
- Sodium octyl sulphate Synonym
- Duponol 80 Synonym
- Cycloryl OS Synonym
- SOS Synonym
- Sipex OLS Synonym
- Polystep B 29 Synonym
- Sulfochem NOS Synonym
- Texapon 842 Synonym
- Disponil SOS 842 Synonym
- Sodium monooctyl sulfate Synonym
- Sodium caprylyl sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.29 g/mol | CAS Common Chemistry |
| 233.28500000000003 g/mol | RDKit | |
| 233.285 g/mol | RDKit | |
| 234.286 g/mol | chempirical lib | |
| 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 |
| 63.6 Ų | RDKit | |
| LogP | 1.7855 | RDKit |
| Molar Refractivity | 56.63060000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 233.082349336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 233.29 g/mol. Edit any field — others recompute live.
