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Basic Information
CAS No.: 63903-50-4
Name: Copper phytate
Molecular Structure:
Molecular Structure of 63903-50-4 (Copper phytate)
Formula: C6H18 O24 P6 . 6 Cu
Molecular Weight: 1029.22
Synonyms: myo-Inositol hexakis(dihydrogen phosphate) Copper salt
EINECS: 201-506-6
Density: 2.42g/cm3
Boiling Point: 1190.7°Cat760mmHg
Flash Point: 673.9°C
PSA: 493.38000
LogP: 2.11080
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Chemistry

Molecule structure of Copper phytate (CAS NO.63903-50-4):

IUPAC Name: Hexacopper (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
Molecular Weight: 1029.216006 [g/mol]
Molecular Formula: C6H6Cu6O24P6 
Flash Point: 673.9 °C
Enthalpy of Vaporization: 190.89 kJ/mol
Boiling Point: 1190.7 °C at 760 mmHg
H-Bond Acceptor: 24
Rotatable Bond Count: 6
Exact Mass: 1029.341462
MonoIsotopic Mass: 1025.345077
Topological Polar Surface Area: 435
Heavy Atom Count: 42
Complexity: 749
Covalently-Bonded Unit Count: 7
Canonical SMILES: C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChI: InChI=1S/C6H18O24P6.6Cu/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
InChIKey of Copper phytate (CAS NO.63903-50-4): GSTJMZSVSXIKES-UHFFFAOYSA-B

Specification

 Copper phytate (CAS NO.63903-50-4) is also named as Hexacopper(II) phytate ; Phytic acid, hexacopper (II) salt ; Myo-Inositol hexakis(dihydrogen phosphate) Copper salt ; Myo-Inositol hexakis[phosphoric acid copper(II)] salt .