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Sodium Cetyl Sulfate
CAS: 1120-01-0 | C16H34NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1120-01-0
Molecular Formula:
C16H34NaO4S
Molecular Mass:
345.50 g/mol
Names and Synonyms:
Sodium Cetyl Sulfate
1-Hexadecanol, 1-(hydrogen sulfate), sodium salt (1:1)
Hexadecyl sodium sulfate
1-Hexadecanol, hydrogen sulfate, sodium salt
Avitex SF
Cetyl sulfate sodium salt
SHS
Sodium cetyl sulfate
Sodium hexadecyl sulfate
Sodium n-hexadecyl sulfate
Sodium palmityl sulfate
Tergitol anionic 7
Conco Sulfate C
Avitex C
Sodium monohexadecyl sulfate
Cetyl sodium sulfate
Sipex EC 111
Hexadecyl sulfate sodium salt
Nikkol SCS
Sodium 1-hexadecanol sulfate
Lanette E
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCOS(=O)(=O)O.[Na]
InChI:
InChI=1S/C16H34O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H,17,18,19);
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 | 345.50 g/mol | CAS Common Chemistry |
| 345.501 g/mol | RDKit | |
| 345.207549848 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)OCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H34O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H,17,18,19); | CAS Common Chemistry |
| InChI Key | InChIKey=HMWHAHJOIHEFOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium cetyl sulfate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 4.906300000000003 | RDKit |
| Molar Refractivity | 93.56660000000008 | RDKit |
