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| CAS No.: | 5743-27-1 |
|---|---|
| Name: | Calcium diascorbate |
| Molecular Structure: | |
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| Formula: | C12H14CaO12 |
| Molecular Weight: | 390.31 |
| Synonyms: | As-Cal;Ascalan;Ascorbic acid calcium salt;Ascorvit CA;Calcascorbin;Calci-C;Calcio;Calcio-Ci;Calcium ascorbate;Calscorbate;E 302;Erivit C;Hemicalciumascorbate;L-Ascorbic acid calcium salt; |
| EINECS: | 227-261-5 |
| Density: | 1.21g/cm3 |
| Boiling Point: | 415.8oC at 760mmHg |
| Flash Point: | 180.4oC |
| Appearance: | white to slightly yellow Crystalline powder |
| PSA: | 192.44000 |
| LogP: | -2.96900 |
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Specification
The Calcium ascorbate, with its CAS registry number 5743-27-1, has the IUPAC name of calcium (5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxofuran-2-olate. This is a kind of white to almost yellow crystalline powder with no odour and it is soluble in water while insoluble in diethyl ether. As to its usage, it is often used as the antioxidant, meet color fixative and the accessorysubstance. When comes to its production, it could be made from the neutralization of ascorbic acid and calcium carbonate or calcium oxide.
The characteristics of Calcium ascorbate are as follows: (1)#H bond acceptors: 12; (2)#H bond donors: 6; (3)#Freely Rotating Bonds: 14; (4)Polar Surface Area: 192.44; (5)Exact Mass: 390.011117; (6)MonoIsotopic Mass: 390.011117; (7)Topological Polar Surface Area: 220; (8)Heavy Atom Count: 25; (9)Complexity: 232; (10)Defined Atom StereoCenter Count: 4; (11)Covalently-Bonded Unit Count: 3.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C(C(C1C(=O)C(=C(O1)[O-])O)O)O.C(C(C1C(=O)C(=C(O1)[O-])O)O)O.[Ca+2]
(2)Isomeric SMILES: C([C@@H]([C@@H]1C(=O)C(=C(O1)[O-])O)O)O.C([C@@H]([C@@H]1C(=O)C(=C(O1)[O-])O)O)O.[Ca+2]
(3)InChI: InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-8,10-11H,1H2;/q;;+2/p2/t2*2,5+;/m00./s1
(4)InChIKey: RHXPDRAHMJQEJT-ZZMNMWMASA-L