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myo-Inositol,1,2,3,4,5,6-hexakis(dihydrogen phosphate), calcium salt (1:6) (7776-28-5)

Identification
Name:myo-Inositol,1,2,3,4,5,6-hexakis(dihydrogen phosphate), calcium salt (1:6)
Synonyms:Inositol,hexakis(dihydrogen phosphate), calcium salt (1:6), myo- (8CI);myo-Inositol,hexakis(dihydrogen phosphate), calcium salt (1:6) (9CI);Calcium phytate;Ferronif;Inositol hexaphosphate calcium salt;Phytex;
CAS:7776-28-5
EINECS: 231-897-9
Molecular Formula: C6H6Ca6O24P6
Molecular Weight: 888.408006
InChI: InChI=1S/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12
Molecular Structure: (C6H6Ca6O24P6) Inositol,hexakis(dihydrogen phosphate), calcium salt (1:6), myo- (8CI);myo-Inositol,hexakis(dihydrog...
Properties
Water Solubility:Soluble in hydrochloric acid, nitric acid, sulfuric acid, insoluble in water and alkali
Solubility:Soluble in hydrochloric acid, nitric acid, sulfuric acid, insoluble in water and alkali
Appearance:White powdery solid. Slightly soluble in water, slightly soluble in acetone, slightly soluble in ethanol, PH value: 6-7, neutral m.p.: >300
Specification:

The IUPAC name of myo-Inositol,1,2,3,4,5,6-hexakis(dihydrogen phosphate), calcium salt (1:6) is hexacalcium (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate. With the CAS registry number 7776-28-5, it is also named as Calcium phytate. It is white powder which is soluble in hydrochloric acid, nitric acid, sulfuric acid, insoluble in water and alkali.

The other characteristics of this product can be summarized as: (1)#H bond acceptors: 24; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 12; (4)Polar Surface Area: 327.42 ?2; (5)Rotatable Bond Count: 6; (6)Exact Mass: 887.543017; (7)MonoIsotopic Mass: 887.543017; (8)Topological Polar Surface Area: 435; (9)Heavy Atom Count: 42; (10)Formal Charge: 0; (11)Complexity: 749; (12)Covalently-Bonded Unit Count: 7.

Uses of myo-Inositol,1,2,3,4,5,6-hexakis(dihydrogen phosphate), calcium salt (1:6): It is used as nutritional medicine which can promote metabolism, increase appetite and nutrition and so on. This cehmical is also used as raw materials in the production of inositol. Additionally, it is mainly used in food, oil, pharmaceutical and feed industries.

People can use the following data to convert to the molecule structure.
1. SMILES:O=P1(O[Ca]O1)OC7C(OP2(=O)O[Ca]O2)C(OP3(=O)O[Ca]O3)C(OP4(=O)O[Ca]O4)C(OP5(=O)O[Ca]O5)C7OP6(=O)O[Ca]O6
2. InChI:InChI=1/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12/rC6H6Ca6O24P6/c13-37(25-7-26-37)19-1-2(20-38(14)27-8-28-38)4(22-40(16)31-10-32-40)6(24-42(18)35-12-36-42)5(23-41(17)33-11-34-41)3(1)21-39(15)29-9-30-39/h1-6H

Color: Free flowing white powder
Safety Data
 

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