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Molecule
Calcium Citrate Tetrahydrate
CAS: 5785-44-4 · C6H12CaO9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5785-44-4
- Molecular Formula
- C6H12CaO9
- Molecular Mass
- 268.23 g/mol
Identifiers
CAS Registry Number
5785-44-4
SMILES
O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ca]
InChI Key
INJHDYMGTXNTDG-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.Ca.2H2O/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);;2*1H2
Names and Synonyms
- Calcium Citrate Tetrahydrate Common Name
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt, hydrate (2:3:4) Synonym
- Citric acid, calcium salt (2:3), tetrahydrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3), tetrahydrate Synonym
- Calcium citrate tetrahydrate Synonym
- Tricalcium dicitrate tetrahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_citrate | CAS Common Chemistry |
| Molecular Mass | 268.23 g/mol | CAS Common Chemistry |
| 268.231 g/mol | RDKit | |
| 270.247 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)CC(O)(C(=O)O)CC(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.Ca.2H2O/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);;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=INJHDYMGTXNTDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium citrate tetrahydrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 195.12999999999997 Ų | RDKit |
| 195.13 Ų | RDKit | |
| LogP | -3.278699999999999 | RDKit |
| -3.2787 | RDKit | |
| Molar Refractivity | 50.072800000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 268.010722944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 268.23 g/mol. Edit any field — others recompute live.
