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Calcium Citrate
CAS: 813-94-5 | C6H8CaO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
813-94-5
Molecular Formula:
C6H8CaO7
Molecular Mass:
232.20 g/mol
Names and Synonyms:
Calcium Citrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3)
Citric acid, calcium salt (2:3)
Calcium citrate (Ca3(O7C6H5)2)
Tricalcium citrate
Tribasic calcium citrate
Acicontral
Citrical
Tricalcium dicitrate
Citracal
Identifiers:
SMILES:
O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ca]
InChI:
InChI=1S/C6H8O7.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);
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 | 232.20 g/mol | CAS Common Chemistry |
| 232.201 g/mol | RDKit | |
| 231.989593576 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_citrate | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=C(O)CC(O)(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=QXDHJHQRJCJRAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tricalcium citrate | CAS Common Chemistry |
| Calcium citrate | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.13 Ų | RDKit |
| LogP | -1.6292999999999989 | RDKit |
| Molar Refractivity | 42.845200000000006 | RDKit |
