{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

• ChemBase ID: 105531
• Molecular Formular: C6H18O24P6
• Molecular Mass: 660.035286
• Monoisotopic Mass: 659.86137124
• SMILES: OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O
• Canonical SMILES: OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
• InChI: InChI=1S/C6H18O24P6/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)
• InChIKey: IMQLKJBTEOYOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
• IUPAC Traditional name: phytic acid
• Synonyms: PHYTIC ACID, 40% SOLUTION; inositol-hexaphosphoric acid; PHYTIC ACID (AQUEOUS SOLUTION)

Database IDs

• CAS Number: 83-86-3
• EC Number: 201-506-6
• PubChem SID: 162093625
• PubChem CID: 890

CALCULATED PROPERTIES

• Acid pKa: 0.1432375
• H Acceptors: 18
• H Donor: 12
• LogD (pH = 5.5): -14.68515
• LogD (pH = 7.4): -20.04918
• Log P: -4.523406
• Molar Refractivity: 101.0124 cm^3
• Polarizability: 43.2179 Å^3
• Polar Surface Area: 400.56 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: Decomposes
• Density: 1.282?g/mL?at 25?°C; 1.40 g/ml

Safety Information

• Storage Condition: 2-8°C
• RTECS: NM7525000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:26-36

Product Information

• Purity: 40%

DETAILS

MP Biomedicals - 05225096

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02191131

[inositol-hexaphosphoric acid]