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Molecule
Ferric Stearate
CAS: 555-36-2 · C18H36FeO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 555-36-2
- Molecular Formula
- C18H36FeO2
- Molecular Mass
- 340.33 g/mol
Identifiers
CAS Registry Number
555-36-2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O.[Fe]
InChI Key
PHACENXRVBYYEW-UHFFFAOYSA-N
InChI
InChI=1S/C18H36O2.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);
Names and Synonyms
- Ferric Stearate Common Name
- Octadecanoic acid, iron(3+) salt (3:1) Synonym
- Stearic acid, iron(3+) salt Synonym
- Octadecanoic acid, iron(3+) salt Synonym
- Ferric stearate Synonym
- Iron(III) stearate Synonym
- Ferric tristearate Synonym
- Iron tristearate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.33 g/mol | CAS Common Chemistry |
| 340.32899999999995 g/mol | RDKit | |
| 340.329 g/mol | RDKit | |
| 342.345 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ferric_stearate | CAS Common Chemistry |
| Canonical SMILES | [Fe].O=C(O)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H36O2.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20); | CAS Common Chemistry |
| InChI Key | InChIKey=PHACENXRVBYYEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ferric stearate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.330000000000006 | RDKit |
| 6.33 | RDKit | |
| 6.63 | chempirical lib | |
| Molar Refractivity | 87.18180000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 340.206467892 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
140
120
100
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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.
External Resources
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MW = 340.33 g/mol. Edit any field — others recompute live.
