4-phenoxybutan-1-ol

• ChemBase ID: 270892
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1(OCCCCO)ccccc1
• Canonical SMILES: OCCCCOc1ccccc1
• InChI: InChI=1S/C10H14O2/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
• InChIKey: OYQUCYCSSADEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxybutan-1-ol
• IUPAC Traditional name: 4-phenoxybutan-1-ol
• Synonyms: 4-phenoxybutan-1-ol

Database IDs

• MDL Number: MFCD00518629
• PubChem SID: 164326802
• PubChem CID: 219683

CALCULATED PROPERTIES

• Acid pKa: 15.970719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7027949
• LogD (pH = 7.4): 1.7027949
• Log P: 1.7027949
• Molar Refractivity: 48.3235 cm^3
• Polarizability: 18.989822 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.661

Product Information

• Purity: 95%