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Sodium Stearyl Fumarate
CAS: 4070-80-8 | C22H40NaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4070-80-8
Molecular Formula:
C22H40NaO4
Molecular Mass:
391.55 g/mol
Names and Synonyms:
Sodium Stearyl Fumarate
2-Butenedioic acid (2E)-, monooctadecyl ester, sodium salt (1:1)
Fumaric acid, octadecyl ester, sodium salt
Fumaric acid, monooctadecyl ester, sodium salt
2-Butenedioic acid (E)-, monooctadecyl ester, sodium salt
2-Butenedioic acid (2E)-, monooctadecyl ester, sodium salt
Sodium stearyl fumarate
Sodium monostearyl fumarate
Pruv
Sodium octadecyl fumarate
Lubripharm SSF
Alubra PG 100
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)O.[Na]
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+;
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 | 391.55 g/mol | CAS Common Chemistry |
| 391.548 g/mol | RDKit | |
| 391.28242903999995 g/mol | RDKit | |
| 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 |
| LogP | 6.051100000000005 | RDKit |
| Molar Refractivity | 113.03480000000009 | RDKit |
