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Iron(Ii) Acetate
CAS: 3094-87-9 | C2H4FeO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3094-87-9
Molecular Formula:
C2H4FeO2
Molecular Weight:
115.897 g/mol
Names and Synonyms:
Iron(Ii) Acetate
Acetic acid, iron(2+) salt (2:1)
Acetic acid, iron(2+) salt
Ferrous acetate
Iron diacetate
Iron(II) acetate
Iron(2+) acetate
Iron acetate [Fe(OAc)2]
Identifiers:
SMILES:
CC(=O)O.[Fe]
InChI:
InChI=1S/C2H4O2.Fe/c1-2(3)4;/h1H3,(H,3,4);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 115.90 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Iron(II)_acetate None | Legacy Database |
| cas-canonical-smile | [Fe].O=C(O)C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O2.Fe/c1-2(3)4;/h1H3,(H,3,4); None | Legacy Database |
| cas-inchi-key | InChIKey=NVVGMIRCFUVBOB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ferrous acetate None | Legacy Database |
| wikipedia-name | Iron(II) acetate None | Legacy Database |
| LogP | 0.08839999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.897 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.956066868 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 13.309800000000001 | RDKit |
