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Molecule
Ferrous Gluconate Dihydrate
CAS: 12389-15-0 · C12H26FeO16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12389-15-0
- Molecular Formula
- C12H26FeO16
- Molecular Mass
- 482.17 g/mol
Identifiers
CAS Registry Number
12389-15-0
SMILES
O.O.O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.[Fe+2]
InChI Key
OKGNXSFAYMSVNN-UHFFFAOYSA-L
InChI
InChI=1S/2C6H12O7.Fe.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2
Names and Synonyms
- Ferrous Gluconate Dihydrate Common Name
- Iron, bis(D-gluconato-κO1,κO2)-, hydrate (1:2) Synonym
- Gluconic acid, iron(2+) salt, dihydrate Synonym
- Iron, bis(D-gluconato-O1,O2)-, dihydrate Synonym
- Iron, bis(D-gluconato-κO1,κO2)-, dihydrate Synonym
- D-Gluconic acid, iron complex Synonym
- Ferrous gluconate dihydrate Synonym
- Ferrous D-gluconate dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 482.17 g/mol | CAS Common Chemistry |
| 482.1690000000001 g/mol | RDKit | |
| 482.169 g/mol | RDKit | |
| 486.201 g/mol | chempirical lib | |
| Canonical SMILES | O=C1[O-][Fe+2]2([O-]C(=O)C([OH]2)C(O)C(O)C(O)CO)[OH]C1C(O)C(O)C(O)CO.O | CAS Common Chemistry |
| InChI | InChI=1S/2C6H12O7.Fe.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=OKGNXSFAYMSVNN-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Ferrous gluconate dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 345.56000000000006 Ų | RDKit |
| 345.56 Ų | RDKit | |
| LogP | -11.307500000000003 | RDKit |
| -11.3075 | RDKit | |
| Molar Refractivity | 79.46760000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 482.05702225199985 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 = 482.17 g/mol. Edit any field — others recompute live.
