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Molecule
D-Gluconic Acid, Iron(2+) Salt, Hydrate (2:1:2)
CAS: 22830-45-1 · C6H14FeO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22830-45-1
- Molecular Formula
- C6H14FeO8
- Molecular Mass
- 270.02 g/mol
Identifiers
CAS Registry Number
22830-45-1
SMILES
O.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe]
InChI Key
WQHWCCNWPQBFKI-ZBHRUSISSA-N
InChI
InChI=1S/C6H12O7.Fe.H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2-5,7-11H,1H2,(H,12,13);;1H2/t2-,3-,4+,5-;;/m1../s1
Names and Synonyms
- D-Gluconic Acid, Iron(2+) Salt, Hydrate (2:1:2) Systematic Name
- D-Gluconic acid, iron(2+) salt, hydrate (2:1:2) Synonym
- Gluconic acid, iron(2+) salt, dihydrate, D- Synonym
- D-Gluconic acid, iron(2+) salt, dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.02 g/mol | CAS Common Chemistry |
| 270.015 g/mol | RDKit | |
| 272.031 g/mol | chempirical lib | |
| Canonical SMILES | [Fe].O=C(O)C(O)C(O)C(O)C(O)CO.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O7.Fe.H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2-5,7-11H,1H2,(H,12,13);;1H2/t2-,3-,4+,5-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WQHWCCNWPQBFKI-ZBHRUSISSA-N | CAS Common Chemistry |
| Name | D-Gluconic acid, iron(2+) salt, hydrate (2:1:2) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 169.95 Ų | RDKit |
| LogP | -4.320299999999997 | RDKit |
| -4.3203 | RDKit | |
| Molar Refractivity | 42.362600000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 270.003804908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 270.02 g/mol. Edit any field — others recompute live.
