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Sodium Stearoyllactate
CAS: 18200-72-1 | C21H40NaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18200-72-1
Molecular Formula:
C21H40NaO4
Molecular Mass:
379.54 g/mol
Names and Synonyms:
Sodium Stearoyllactate
Octadecanoic acid, 1-carboxyethyl ester, sodium salt (1:1)
Stearic acid, ester with lactic acid sodium salt
Octadecanoic acid, 1-carboxyethyl ester, sodium salt
Lactic acid, stearate, sodium salt
Sodium 2-(stearoyloxy)propionate
Sodium O-stearoyllactate
Lamegin NSL
Sodium stearoyl-1-lactylate
Admul SSL 2012
Sodium stearoyllactate
O-Stearoyllactic acid sodium salt
Pationic SSI
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.[Na]
InChI:
InChI=1S/C21H40O4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24;/h19H,3-18H2,1-2H3,(H,23,24);
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 | 379.54 g/mol | CAS Common Chemistry |
| 379.53700000000003 g/mol | RDKit | |
| 379.28242903999995 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(OC(C(=O)O)C)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H40O4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24;/h19H,3-18H2,1-2H3,(H,23,24); | CAS Common Chemistry |
| InChI Key | InChIKey=BPTDNBSSZIHRIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium stearoyllactate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 5.883400000000005 | RDKit |
| Molar Refractivity | 108.48980000000009 | RDKit |
