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Molecule
Calcium Ascorbate Dihydrate
CAS: 5743-28-2 · C6H10CaO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5743-28-2
- Molecular Formula
- C6H10CaO7
- Molecular Mass
- 234.22 g/mol
Identifiers
CAS Registry Number
5743-28-2
SMILES
O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[Ca]
InChI Key
LHWGPZNOMLGEIB-PQYRJTSOSA-N
InChI
InChI=1S/C6H8O6.Ca.H2O/c7-1-2(8)5-3(9)4(10)6(11)12-5;;/h2,5,7-10H,1H2;;1H2/t2-,5+;;/m0../s1
Names and Synonyms
- Calcium Ascorbate Dihydrate Common Name
- L-Ascorbic acid, calcium salt, hydrate (2:1:2) Synonym
- L-Ascorbic acid, calcium salt (2:1), dihydrate Synonym
- Calcium ascorbate dihydrate Synonym
- Calcium L-ascorbate dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.22 g/mol | CAS Common Chemistry |
| 234.217 g/mol | RDKit | |
| 236.233 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C1OC(C(O)=C1O)C(O)CO.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O6.Ca.H2O/c7-1-2(8)5-3(9)4(10)6(11)12-5;;/h2,5,7-10H,1H2;;1H2/t2-,5+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LHWGPZNOMLGEIB-PQYRJTSOSA-N | CAS Common Chemistry |
| Name | Calcium ascorbate dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.72 Ų | RDKit |
| LogP | -2.6128999999999993 | RDKit |
| -2.6129 | RDKit | |
| Molar Refractivity | 44.62400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 234.00524364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 234.22 g/mol. Edit any field — others recompute live.
