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D-Gluconic Acid, Iron(2+) Salt, Hydrate (2:1:2)
CAS: 22830-45-1 | C6H14FeO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22830-45-1
Molecular Formula:
C6H14FeO8
Molecular Mass:
270.02 g/mol
Names and Synonyms:
D-Gluconic Acid, Iron(2+) Salt, Hydrate (2:1:2)
D-Gluconic acid, iron(2+) salt, hydrate (2:1:2)
Gluconic acid, iron(2+) salt, dihydrate, D-
D-Gluconic acid, iron(2+) salt, dihydrate
Identifiers:
SMILES:
O.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.02 g/mol | CAS Common Chemistry |
| 270.015 g/mol | RDKit | |
| 270.003804908 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 42.362600000000015 | RDKit |
