4-(2-phenylethoxy)butanoic acid

• ChemBase ID: 260470
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(O)CCCOCCc1ccccc1
• Canonical SMILES: OC(=O)CCCOCCc1ccccc1
• InChI: InChI=1S/C12H16O3/c13-12(14)7-4-9-15-10-8-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,13,14)
• InChIKey: SAUMQHDPIAICCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethoxy)butanoic acid
• IUPAC Traditional name: 4-(2-phenylethoxy)butanoic acid
• Synonyms: 4-(2-phenylethoxy)butanoic acid

Database IDs

• MDL Number: MFCD11196127
• PubChem SID: 164316380
• PubChem CID: 28994616

CALCULATED PROPERTIES

• Acid pKa: 4.533632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1315986
• LogD (pH = 7.4): -0.6402485
• Log P: 2.141341
• Molar Refractivity: 57.9191 cm^3
• Polarizability: 22.503967 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.128

Product Information

• Purity: 95%