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Molecule
Calcium Saccharate
CAS: 5793-88-4 · C6H10CaO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5793-88-4
- Molecular Formula
- C6H10CaO8
- Molecular Mass
- 250.22 g/mol
Identifiers
CAS Registry Number
5793-88-4
SMILES
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.[Ca]
InChI Key
PPEJDNOHLPAGQR-SBBOJQDXSA-N
InChI
InChI=1S/C6H10O8.Ca/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/t1-,2-,3-,4+;/m0./s1
Names and Synonyms
- Calcium Saccharate Common Name
- D-Glucaric acid, calcium salt (1:1) Synonym
- Glucaric acid, calcium salt (1:1), D- Synonym
- Calcium D-glucarate Synonym
- Calcium saccharate Synonym
- Calcium D-saccharate Synonym
- Antacidin Synonym
- Saccharated lime Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.22 g/mol | CAS Common Chemistry |
| 250.216 g/mol | RDKit | |
| 252.232 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(O)C(O)C(O)C(O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O8.Ca/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/t1-,2-,3-,4+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PPEJDNOHLPAGQR-SBBOJQDXSA-N | CAS Common Chemistry |
| Name | Calcium saccharate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.52 Ų | RDKit |
| LogP | -3.7816 | RDKit |
| Molar Refractivity | 45.05280000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 250.00015825999998 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 = 250.22 g/mol. Edit any field — others recompute live.
