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| CAS No.: | 5743-28-2 |
|---|---|
| Name: | Calcium ascorbate dihydrate |
| Molecular Structure: | |
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| Formula: | C12H18CaO14 |
| Molecular Weight: | 426.34 |
| Synonyms: | L-Ascorbicacid, calcium salt (2:1), dihydrate (8CI,9CI);Calcium L-ascorbate dihydrate;Vitamin C Calcium; |
| EINECS: | 227-261-5 |
| Melting Point: | 166 °C |
| Boiling Point: | 415.8 °C at 760 mmHg |
| Flash Point: | 180.4 °C |
| Solubility: | soluble in water (20 °C) |
| Appearance: | white to slightly yellow crystalline |
| PSA: | 210.90000 |
| LogP: | -3.09760 |
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Specification
The L-Ascorbic acid,calcium salt, hydrate (2:1:2), with the CAS registry number 5743-28-2, is also known as Ascorbic acid calcium salt dihydrate. Its EINECS registry number is 227-261-5. This chemical's molecular formula is C12H18CaO14 and molecular weight is 426.34. What's more, its IUPAC name is called Calcium (5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxofuran-2-olate dihydrate. The classification code of L-Ascorbic acid,calcium salt, hydrate (2:1:2) is Nutritional Supplement. It is white to slightly yellow crystalline and can be used as chromatographic analysis reagent, food antioxidants, masking agent and reductant.
Physical properties about L-Ascorbic acid,calcium salt, hydrate (2:1:2) are: (1)ACD/LogP: -2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.27; (4)ACD/LogD (pH 7.4): -5.86; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 74.22 Å2; (13)Flash Point: 180.4 °C; (14)Enthalpy of Vaporization: 77.28 kJ/mol; (15)Boiling Point: 415.8 °C at 760 mmHg; (16)Vapour Pressure: 1.18E-08 mmHg at 25 °C; (17)Melting Point: 166 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [Ca+2].O=C1C(\O)=C(\[O-])O[C@@H]1[C@@H](O)CO.O=C1C(\O)=C(\[O-])O[C@@H]1[C@@H](O)CO.O.O
(2) InChI: InChI=1/2C6H8O6.Ca.2H2O/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2*2,5,7-8,10-11H,1H2;;2*1H2/q;;+2;;/p-2/t2*2-,5+;;;/m00.../s1
(3) InChIKey: FWGHSAZDJGAESH-ORZGFQGYBD