1. Primary Information
| English name: | Calcium citrate tetrahydrate |
| CAS No.: | 5785-44-4 |
| Molecular formula: | C12H18CA3O18 |
| Molecular weight: | 570.5 g/mol |
| SMILES: | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.[Ca+2].[Ca+2].[Ca+2] |
| Structural class: | |
| Other identifiers: |
Calcium Citrate Calcium Citrates Citrate, Calcium Citrates, Calcium |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 250g | AR，98% | 32 | RT | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tricalcium;2-hydroxypropane-1,2,3-tricarboxylate;tetrahydrate
4.2 InChI
InChI=1S/2C6H8O7.3Ca.4H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;;3*+2;;;;/p-6
4.3 InChIKey
LNIZKKFWMDARJV-UHFFFAOYSA-H
4.4 Canonical SMILES
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.[Ca+2].[Ca+2].[Ca+2]
4.5 Isomeric SMILES
-
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
-- No 3D model data available --
