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Molecule
Sodium Stearoyllactate
CAS: 18200-72-1 · C21H40NaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18200-72-1
- Molecular Formula
- C21H40NaO4
- Molecular Mass
- 379.54 g/mol
Identifiers
CAS Registry Number
18200-72-1
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.[Na]
InChI Key
BPTDNBSSZIHRIO-UHFFFAOYSA-N
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);
Names and Synonyms
- Sodium Stearoyllactate Synonym
- Octadecanoic acid, 1-carboxyethyl ester, sodium salt (1:1) Synonym
- Stearic acid, ester with lactic acid sodium salt Synonym
- Octadecanoic acid, 1-carboxyethyl ester, sodium salt Synonym
- Lactic acid, stearate, sodium salt Synonym
- Sodium 2-(stearoyloxy)propionate Synonym
- Sodium O-stearoyllactate Synonym
- Lamegin NSL Synonym
- Sodium stearoyl-1-lactylate Synonym
- Admul SSL 2012 Synonym
- Sodium stearoyllactate Synonym
- O-Stearoyllactic acid sodium salt Synonym
- Pationic SSI Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.54 g/mol | CAS Common Chemistry |
| 379.53700000000003 g/mol | RDKit | |
| 379.537 g/mol | RDKit | |
| 380.545 g/mol | chempirical lib | |
| 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 |
| 63.6 Ų | RDKit | |
| LogP | 5.883400000000005 | RDKit |
| 5.8834 | RDKit | |
| Molar Refractivity | 108.48980000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9048 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 379.28242903999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
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MW = 379.54 g/mol. Edit any field — others recompute live.
