diethyl (1-hydroxybutyl)phosphonate

• ChemBase ID: 110266
• Molecular Formular: C8H19O4P
• Molecular Mass: 210.207821
• Monoisotopic Mass: 210.10209572
• SMILES: CCCC(O)P(=O)(OCC)OCC
• Canonical SMILES: CCCC(P(=O)(OCC)OCC)O
• InChI: InChI=1S/C8H19O4P/c1-4-7-8(9)13(10,11-5-2)12-6-3/h8-9H,4-7H2,1-3H3
• InChIKey: QGNCNQNIDOVSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (1-hydroxybutyl)phosphonate
• IUPAC Traditional name: diethyl 1-hydroxybutylphosphonate
• Synonyms: DIETHYL-1-HYDROXYBUTYLPHOSPHONATE

Database IDs

• CAS Number: 17477-67-7
• PubChem SID: 162095792
• PubChem CID: 519425

CALCULATED PROPERTIES

• Acid pKa: 12.439092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3089329
• LogD (pH = 7.4): 1.308929
• Log P: 1.308933
• Molar Refractivity: 51.1185 cm^3
• Polarizability: 20.828228 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214323

MP Biomedicals Rare Chemical collection