bis(2-ethylhexyl) (2-ethylhexyl)phosphonate

• ChemBase ID: 106760
• Molecular Formular: C24H51O3P
• Molecular Mass: 418.633701
• Monoisotopic Mass: 418.35758212
• SMILES: CCCCC(CC)COP(=O)(CC(CC)CCCC)OCC(CC)CCCC
• Canonical SMILES: CCCCC(CP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC
• InChI: InChI=1S/C24H51O3P/c1-7-13-16-22(10-4)19-26-28(25,21-24(12-6)18-15-9-3)27-20-23(11-5)17-14-8-2/h22-24H,7-21H2,1-6H3
• InChIKey: GOCVCBDBQYEFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-ethylhexyl) (2-ethylhexyl)phosphonate
• IUPAC Traditional name: bis(2-ethylhexyl) 2-ethylhexylphosphonate
• Synonyms: bis(2-ETHYLHEXYL)-2-ETHYLHEXYLPHOSPHONATE

Database IDs

• CAS Number: 126-63-6
• PubChem SID: 162094250
• PubChem CID: 78952

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.628835
• LogD (pH = 7.4): 8.628835
• Log P: 8.628835
• Molar Refractivity: 122.711 cm^3
• Polarizability: 49.599075 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false