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Molecule
Cobalt(2+) Gluconate
CAS: 71957-08-9 · C12H22CoO14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71957-08-9
- Molecular Formula
- C12H22CoO14
- Molecular Mass
- 449.23 g/mol
Identifiers
CAS Registry Number
71957-08-9
SMILES
O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.[Co+2]
InChI Key
BMJZVKPTRWYLKB-UHFFFAOYSA-L
InChI
InChI=1S/2C6H12O7.Co/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
Names and Synonyms
- Cobalt(2+) Gluconate Synonym
- Cobalt, bis(D-gluconato-κO1,κO2)-, (T-4)- Synonym
- Cobalt, bis(D-gluconato-O1,O2)-, (T-4)- Synonym
- D-Gluconic acid, cobalt complex Synonym
- (T-4)-Bis(D-gluconato-κO1,κO2)cobalt Synonym
- Cobalt(2+) gluconate Synonym
- Cobalt(II) gluconate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.23 g/mol | CAS Common Chemistry |
| 449.22700000000003 g/mol | RDKit | |
| 449.227 g/mol | RDKit | |
| 453.259 g/mol | chempirical lib | |
| Canonical SMILES | O=C1[O-][Co+2]2([O-]C(=O)C([OH]2)C(O)C(O)C(O)CO)[OH]C1C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/2C6H12O7.Co/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=BMJZVKPTRWYLKB-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Cobalt(2+) gluconate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 282.56 Ų | RDKit |
| 254.9 Ų | chempirical lib | |
| LogP | -9.658100000000003 | RDKit |
| -9.6581 | RDKit | |
| Molar Refractivity | 72.24000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 449.0341503839999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 449.23 g/mol. Edit any field — others recompute live.
