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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
Names and Synonyms:
Cobalt(2+) Gluconate
Cobalt, bis(D-gluconato-κO1,κO2)-, (T-4)-
Cobalt, bis(D-gluconato-O1,O2)-, (T-4)-
D-Gluconic acid, cobalt complex
(T-4)-Bis(D-gluconato-κO1,κO2)cobalt
Cobalt(2+) gluconate
Cobalt(II) gluconate
Identifiers:
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:
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
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 | 449.23 g/mol | CAS Common Chemistry |
| 449.22700000000003 g/mol | RDKit | |
| 449.0341503839999 g/mol | RDKit | |
| 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 |
| LogP | -9.658100000000003 | RDKit |
| Molar Refractivity | 72.24000000000002 | RDKit |
