Phytin
[CAS# 7776-28-5]

Identification

• Name: Phytin
• Synonyms: Hexacalcium (2,3,4,5,6-Pentaphosphatocyclohexyl) Phosphate; Hsdb 962
• Molecular Formula: C₆H₆Ca₆O₂₄P₆
• Molecular Weight: 888.42
• CAS Registry Number: 7776-28-5
• EINECS: 231-897-9
• SMILES: [Ca++].[Ca++].O=[P](OC1C(C(C(O[P](=O)([O-])[O-])C(C1O[P](=O)([O-])[O-])O[P](=O)([O-])[O-])O[P](=O)([O-])[O-])O[P](=O)([O-])[O-])([O-])[O-].[Ca++].[Ca++].[Ca++].[Ca++]
• 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
• InChIKey: WPEXVRDUEAJUGY-UHFFFAOYSA-B

Properties

• Boiling point: 1190.7°C at 760 mmHg (Cal.)
• Flash point: 673.9°C (Cal.)