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Molecule
Iron(Iii) 2-Ethylhexanoate
CAS: 7321-53-1 · C8H16FeO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7321-53-1
- Molecular Formula
- C8H16FeO2
- Molecular Mass
- 200.06 g/mol
Identifiers
CAS Registry Number
7321-53-1
SMILES
CCCCC(CC)C(=O)O.[Fe]
InChI Key
IINOHALFTZBGDN-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2.Fe/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);
Names and Synonyms
- Iron(Iii) 2-Ethylhexanoate Synonym
- Hexanoic acid, 2-ethyl-, iron(3+) salt (3:1) Synonym
- Hexanoic acid, 2-ethyl-, iron(3+) salt Synonym
- Iron tris(2-ethylhexanoate) Synonym
- Ferric 2-ethylhexanoate Synonym
- Iron(III) 2-ethylhexanoate Synonym
- Iron(III) ethylhexanoate Synonym
- Iron ethylhexanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.06 g/mol | CAS Common Chemistry |
| 200.059 g/mol | RDKit | |
| 202.075 g/mol | chempirical lib | |
| Canonical SMILES | [Fe].O=C(O)C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2.Fe/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=IINOHALFTZBGDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iron(III) 2-ethylhexanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.2849 | RDKit |
| Molar Refractivity | 40.9418 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 200.049967252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.06 g/mol. Edit any field — others recompute live.
