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7776-28-5

Basic Information
CAS No.: 7776-28-5
Name: myo-Inositol,1,2,3,4,5,6-hexakis(dihydrogen phosphate), calcium salt (1:6)
Molecular Structure:
Molecular Structure of 7776-28-5 (myo-Inositol,1,2,3,4,5,6-hexakis(dihydrogen phosphate), calcium salt (1:6))
Formula: C6H6Ca6O24P6
Molecular Weight: 888.408
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;
EINECS: 231-897-9
Density:
Melting Point:
Boiling Point: 1190.7ºC at 760 mmHg
Flash Point: 673.9ºC
Solubility: Soluble in hydrochloric acid, nitric acid, sulfuric acid, insoluble in water and alkali
Appearance: white powder
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 493.38000
LogP: 2.12580
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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