4-phenoxybutanal

• ChemBase ID: 286429
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=CCCCOc1ccccc1
• Canonical SMILES: O=CCCCOc1ccccc1
• InChI: InChI=1S/C10H12O2/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-8H,4-5,9H2
• InChIKey: MENQANRYVCXWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxybutanal
• IUPAC Traditional name: 4-phenoxybutanal
• Synonyms: 4-phenoxybutanal

Database IDs

• MDL Number: MFCD16824615
• PubChem SID: 180671960
• PubChem CID: 13036102

CALCULATED PROPERTIES

• Acid pKa: 13.923635
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6606156
• LogD (pH = 7.4): 1.6606154
• Log P: 1.6606156
• Molar Refractivity: 47.1348 cm^3
• Polarizability: 18.441896 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.014

Product Information

• Purity: 95%