4-(diethoxyphosphoryl)butanoic acid

• ChemBase ID: 74943
• Molecular Formular: C8H17O5P
• Molecular Mass: 224.191341
• Monoisotopic Mass: 224.08136027
• SMILES: P(=O)(CCCC(=O)O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(OCC)CCCC(=O)O
• InChI: InChI=1S/C8H17O5P/c1-3-12-14(11,13-4-2)7-5-6-8(9)10/h3-7H2,1-2H3,(H,9,10)
• InChIKey: LCHMQUIASGRBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethoxyphosphoryl)butanoic acid
• IUPAC Traditional name: 4-(diethoxyphosphoryl)butanoic acid
• Synonyms: 4-(Diethylphosphono)butanoic acid

Database IDs

• CAS Number: 38694-48-3
• MDL Number: MFCD00775370
• PubChem SID: 162039861
• PubChem CID: 596772

CALCULATED PROPERTIES

• Acid pKa: 4.6845565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27089864
• LogD (pH = 7.4): -2.056346
• Log P: 0.6056287
• Molar Refractivity: 51.3026 cm^3
• Polarizability: 20.810007 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53°C

Safety Information

• Storage Warning: Irritant/Hygroscopic