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Molecule
Calcium Gluconate
CAS: 18016-24-5 · C6H12CaO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18016-24-5
- Molecular Formula
- C6H12CaO7
- Molecular Mass
- 236.23 g/mol
Identifiers
CAS Registry Number
18016-24-5
SMILES
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca]
InChI Key
QDCSTXADKDXERF-JJKGCWMISA-N
InChI
InChI=1S/C6H12O7.Ca/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/t2-,3-,4+,5-;/m1./s1
Names and Synonyms
- Calcium Gluconate Synonym
- D-Gluconic acid, calcium salt (2:1) Synonym
- Gluconic acid, calcium salt (2:1), D- Synonym
- Calciofon Synonym
- Calglucon Synonym
- Glucobiogen Synonym
- Calcium gluconate Synonym
- Ebucin Synonym
- Glucal Synonym
- Calcium D-gluconate Synonym
- Kalpren Synonym
- Dragocal Synonym
- Calcipur Synonym
- Novocal Synonym
- Calglucol Synonym
- Calcium hexagluconate Synonym
- Calcicol Synonym
- Biocal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.23 g/mol | CAS Common Chemistry |
| 236.233 g/mol | RDKit | |
| 238.249 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(O)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O7.Ca/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/t2-,3-,4+,5-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QDCSTXADKDXERF-JJKGCWMISA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Calcium gluconate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.45000000000002 Ų | RDKit |
| 138.45 Ų | RDKit | |
| LogP | -3.8739000000000003 | RDKit |
| -3.8739 | RDKit | |
| Molar Refractivity | 44.50280000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 236.020893704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 236.23 g/mol. Edit any field — others recompute live.
