Back to Search
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
Names and Synonyms:
Calcium Gluconate
D-Gluconic acid, calcium salt (2:1)
Gluconic acid, calcium salt (2:1), D-
Calciofon
Calglucon
Glucobiogen
Calcium gluconate
Ebucin
Glucal
Calcium D-gluconate
Kalpren
Dragocal
Calcipur
Novocal
Calglucol
Calcium hexagluconate
Calcicol
Biocal
Identifiers:
SMILES:
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca]
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
Key Properties
Melting Point
120 °C
CAS Common Chemistry
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 | 236.23 g/mol | CAS Common Chemistry |
| 236.233 g/mol | RDKit | |
| 236.020893704 g/mol | RDKit | |
| 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 |
| LogP | -3.8739000000000003 | RDKit |
| Molar Refractivity | 44.50280000000002 | RDKit |
