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Molecule
Iron(Ii) Lactate
CAS: 5905-52-2 · C3H6FeO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5905-52-2
- Molecular Formula
- C3H6FeO3
- Molecular Mass
- 145.923 g/mol
Identifiers
CAS Registry Number
5905-52-2
SMILES
CC(O)C(=O)O.[Fe]
InChI Key
UUGUGLBRYMQUHN-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O3.Fe/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);
Names and Synonyms
- Iron(Ii) Lactate Synonym
- Propanoic acid, 2-hydroxy-, iron(2+) salt (2:1) Synonym
- Lactic acid, iron(2+) salt (2:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Iron(II)_lactate | CAS Common Chemistry |
| Canonical SMILES | [Fe].O=C(O)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O3.Fe/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=UUGUGLBRYMQUHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanoic acid, 2-hydroxy-, iron(2+) salt (2:1) | CAS Common Chemistry |
| Molecular Mass | 145.923 g/mol | RDKit |
| 145.966631552 g/mol | RDKit | |
| 147.939 g/mol | chempirical lib | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.5507 | RDKit |
| Molar Refractivity | 19.3166 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 145.92 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 145.92 g/mol. Edit any field — others recompute live.
