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Molecule
Sodium Stearyl Fumarate
CAS: 4070-80-8 · C22H40NaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4070-80-8
- Molecular Formula
- C22H40NaO4
- Molecular Mass
- 391.55 g/mol
Identifiers
CAS Registry Number
4070-80-8
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)O.[Na]
InChI Key
SVJQDBWWPZATEC-LTRPLHCISA-N
InChI
InChI=1S/C22H40O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h18-19H,2-17,20H2,1H3,(H,23,24);/b19-18+;
Names and Synonyms
- Sodium Stearyl Fumarate Common Name
- 2-Butenedioic acid (2E)-, monooctadecyl ester, sodium salt (1:1) Synonym
- Fumaric acid, octadecyl ester, sodium salt Synonym
- Fumaric acid, monooctadecyl ester, sodium salt Synonym
- 2-Butenedioic acid (E)-, monooctadecyl ester, sodium salt Synonym
- 2-Butenedioic acid (2E)-, monooctadecyl ester, sodium salt Synonym
- Sodium stearyl fumarate Synonym
- Sodium monostearyl fumarate Synonym
- Pruv Synonym
- Sodium octadecyl fumarate Synonym
- Lubripharm SSF Synonym
- Alubra PG 100 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 391.55 g/mol | CAS Common Chemistry |
| 391.548 g/mol | RDKit | |
| 392.556 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C=CC(=O)OCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H40O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h18-19H,2-17,20H2,1H3,(H,23,24);/b19-18+; | CAS Common Chemistry |
| InChI Key | InChIKey=SVJQDBWWPZATEC-LTRPLHCISA-N | CAS Common Chemistry |
| Name | Sodium stearyl fumarate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 6.051100000000005 | RDKit |
| 6.0511 | RDKit | |
| Molar Refractivity | 113.03480000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 391.28242903999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 391.55 g/mol. Edit any field — others recompute live.
