dibutyl propylphosphonate

• ChemBase ID: 74891
• Molecular Formular: C11H25O3P
• Molecular Mass: 236.288161
• Monoisotopic Mass: 236.15413129
• SMILES: P(=O)(OCCCC)(CCC)OCCCC
• Canonical SMILES: CCCP(=O)(OCCCC)OCCCC
• InChI: InChI=1S/C11H25O3P/c1-4-7-9-13-15(12,11-6-3)14-10-8-5-2/h4-11H2,1-3H3
• InChIKey: XCUMIEFHVASVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl propylphosphonate
• IUPAC Traditional name: dibutyl propylphosphonate
• Synonyms: Dibutyl(1-propyl)phosphonate

Database IDs

• CAS Number: 4628-12-0
• MDL Number: MFCD00041391
• PubChem SID: 162039809
• PubChem CID: 99440

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2837415
• LogD (pH = 7.4): 3.2837415
• Log P: 3.2837415
• Molar Refractivity: 63.2862 cm^3
• Polarizability: 25.663212 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true