diethyl dodecylphosphonate

• ChemBase ID: 74922
• Molecular Formular: C16H35O3P
• Molecular Mass: 306.421061
• Monoisotopic Mass: 306.23238161
• SMILES: P(=O)(OCC)(OCC)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCP(=O)(OCC)OCC
• InChI: InChI=1S/C16H35O3P/c1-4-7-8-9-10-11-12-13-14-15-16-20(17,18-5-2)19-6-3/h4-16H2,1-3H3
• InChIKey: LRIWHHSVZCKNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl dodecylphosphonate
• IUPAC Traditional name: diethyl dodecylphosphonate
• Synonyms: Diethyl dodec-1-ylphosphonate

Database IDs

• CAS Number: 4844-38-6
• MDL Number: MFCD00015595
• PubChem SID: 162039840
• PubChem CID: 78558

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.238998
• LogD (pH = 7.4): 5.238998
• Log P: 5.238998
• Molar Refractivity: 86.4452 cm^3
• Polarizability: 34.858356 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant