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Molecule
Calcium Citrate
CAS: 813-94-5 · C6H8CaO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 813-94-5
- Molecular Formula
- C6H8CaO7
- Molecular Mass
- 232.20 g/mol
Identifiers
CAS Registry Number
813-94-5
SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ca]
InChI Key
QXDHJHQRJCJRAU-UHFFFAOYSA-N
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);
Names and Synonyms
- Calcium Citrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3) Synonym
- Citric acid, calcium salt (2:3) Synonym
- Calcium citrate (Ca3(O7C6H5)2) Synonym
- Tricalcium citrate Synonym
- Tribasic calcium citrate Synonym
- Acicontral Synonym
- Citrical Synonym
- Tricalcium dicitrate Synonym
- Citracal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.20 g/mol | CAS Common Chemistry |
| 232.201 g/mol | RDKit | |
| 234.217 g/mol | chempirical lib | |
| 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 |
| 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 |
| -1.6293 | RDKit | |
| Molar Refractivity | 42.845200000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 231.989593576 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 |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 232.20 g/mol. Edit any field — others recompute live.
