{[(1S,2R,3r,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

• ChemBase ID: 89482
• Molecular Formular: C6H18O24P6
• Molecular Mass: 660.035286
• Monoisotopic Mass: 659.86137124
• SMILES: O([C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)P(=O)(O)O
• Canonical SMILES: OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1OP(=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)/t1-,2-,3-,4+,5-,6-
• InChIKey: IMQLKJBTEOYOSI-GPIVLXJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1S,2R,3r,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid; {[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid; {[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
• IUPAC Traditional name: [(1S,2R,3r,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxyphosphonic acid; phytic acid; [(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxyphosphonic acid
• Synonyms: myo-Inositol hexakis(dihydrogen phosphate); Phytic acid solution; Phytic acid; Phytic acid; Inositol hexaphosphoric acid, 40-50% aqueous solution; 肌醇六(磷酸二氢酯); 植酸 溶液

Database IDs

• CAS Number: 83-86-3
• MDL Number: MFCD00082309
• Beilstein Number: 2201952
• PubChem SID: 24887537; 24881460; 162076362
• PubChem CID: 890
• CHEBI ID: 17401
• Chemspider ID: 16735966
• Unique Ingredient Identifier: 7IGF0S7R8I
• Wikipedia Title: Phytic_acid

CALCULATED PROPERTIES

• Acid pKa: 0.1432375
• H Acceptors: 18
• H Donor: 12
• LogD (pH = 5.5): -16.8757
• LogD (pH = 7.4): -20.889256
• 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: 105 °C
• Density: 1.282 g/mL at 25 °C; 1.285; 1.432 g/mL at 25 °C
• Refractive Index: n20/D 1.39; n20/D 1.4

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 35
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H290-H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%
• Concentration: ~40% in H2O; 40 wt. % in H2O; 50 % (w/w) in H2O
• Grade: technical
• Empirical Formula (Hill Notation): C6H18O24P6

DETAILS

Sigma Aldrich - 593648

Packaging
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 80180

Application
Complexing agent for the removal of traces of heavy metal ions
Packaging
50, 250 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 80180.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.