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| CAS No.: | 142606-53-9 |
|---|---|
| Name: | CALCIUM CITRATE MALATE |
| Molecular Structure: | |
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| Formula: | C6H8O7.C4H6O5.xCa |
| Molecular Weight: | 670.58300 |
| Synonyms: | 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt, mixt. with hydroxybutanedioic acid calcium salt (9CI);Butanedioic acid, hydroxy-, calcium salt, mixt. contg. (9CI); |
| Boiling Point: | 309.6oC at 760 mmHg |
| Flash Point: | 155.2oC |
| PSA: | 381.73000 |
| LogP: | -14.26800 |
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Specification
This chemical is called Calcium citrate malate, and its systematic name is calcium 2-hydroxybutanedioate 2-hydroxypropane-1,2,3-tricarboxylate (4:1:2). With the molecular formula of C16H14Ca4O19. The CAS registry number of this chemical is 142606-53-9.
Other characteristics of the Calcium citrate malate can be summarised as followings: (1)ACD/LogP: -1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -6.53; (4)ACD/LogD (pH 7.4): -7.46; (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: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 121.13 Å2; (13)Flash Point: 155.2 °C; (14)Enthalpy of Vaporization: 63.82 kJ/mol; (15)Boiling Point: 309.6 °C at 760 mmHg; (16)Vapour Pressure: 5.73E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: [Ca+2].[Ca+2].[Ca+2].[Ca+2].O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-].[O-]C(=O)CC(O)C([O-])=O.[O-]C(=O)C(O)(CC([O-])=O)CC([O-])=O
2.InChI: InChI=1/2C6H8O7.C4H6O5.4Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);;;;/q;;;4*+2/p-8
3.InChIKey: YQUQVRHWPYWQRG-UILIFCKLAL