dibutyl [(dibutoxyphosphoryl)oxy]phosphonate

• ChemBase ID: 109962
• Molecular Formular: C16H36O7P2
• Molecular Mass: 402.400362
• Monoisotopic Mass: 402.19362675
• SMILES: CCCCOP(=O)(OCCCC)OP(=O)(OCCCC)OCCCC
• Canonical SMILES: CCCCOP(=O)(OP(=O)(OCCCC)OCCCC)OCCCC
• InChI: InChI=1S/C16H36O7P2/c1-5-9-13-19-24(17,20-14-10-6-2)23-25(18,21-15-11-7-3)22-16-12-8-4/h5-16H2,1-4H3
• InChIKey: BFYHFSGFMZUISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl [(dibutoxyphosphoryl)oxy]phosphonate
• IUPAC Traditional name: dibutyl (dibutoxyphosphoryl)oxyphosphonate
• Synonyms: n-BUTYL PYROPHOSPHATE TECHNICAL GRADE

Database IDs

• CAS Number: 1474-75-5
• PubChem SID: 162095694
• PubChem CID: 73861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3655367
• LogD (pH = 7.4): 5.3655367
• Log P: 5.3655367
• Molar Refractivity: 98.9484 cm^3
• Polarizability: 40.342606 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05213210

MP Biomedicals Rare Chemical collection