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Lithium Dodecyl Sulfate
CAS: 2044-56-6 | C12H26LiO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2044-56-6
Molecular Formula:
C12H26LiO4S
Molecular Mass:
273.34 g/mol
Names and Synonyms:
Lithium Dodecyl Sulfate
Sulfuric acid, monododecyl ester, lithium salt (1:1)
Sulfuric acid, monododecyl ester, lithium salt
Dodecyl lithium sulfate
Lithium dodecyl sulfate
Lithium lauryl sulfate
Sinnopon LL 30
Cycloryl LA
LL 30
Sipon LL 30
Li dodecyl sulfate
Taipol NLL 27
Identifiers:
SMILES:
CCCCCCCCCCCCOS(=O)(=O)O.[Li]
InChI:
InChI=1S/C12H26O4S.Li/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);
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 | 273.34 g/mol | CAS Common Chemistry |
| 273.34399999999994 g/mol | RDKit | |
| 273.171184862 g/mol | RDKit | |
| Canonical SMILES | [Li].O=S(=O)(O)OCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H26O4S.Li/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15); | CAS Common Chemistry |
| InChI Key | InChIKey=GQHVYRGZGHNLKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lithium dodecyl sulfate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 3.345900000000001 | RDKit |
| Molar Refractivity | 75.09860000000006 | RDKit |
