3-{4-[(4-methylphenyl)methoxy]phenyl}propan-1-ol

• ChemBase ID: 40362
• Molecular Formular: C17H20O2
• Molecular Mass: 256.3395
• Monoisotopic Mass: 256.14632988
• SMILES: O(c1ccc(cc1)CCCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCCc1ccc(cc1)OCc1ccc(cc1)C
• InChI: InChI=1S/C17H20O2/c1-14-4-6-16(7-5-14)13-19-17-10-8-15(9-11-17)3-2-12-18/h4-11,18H,2-3,12-13H2,1H3
• InChIKey: VCGBLTKXKLQXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-methylphenyl)methoxy]phenyl}propan-1-ol
• IUPAC Traditional name: 3-{4-[(4-methylphenyl)methoxy]phenyl}propan-1-ol
• Synonyms: 3-{4-[(4-Methylbenzyl)oxy]phenyl}-1-propanol; 3-[4-(4-methylbenzyloxy)phenyl]-1-propanol

Database IDs

• MDL Number: MFCD06797382
• PubChem SID: 162045125
• PubChem CID: 2763458

CALCULATED PROPERTIES

• Acid pKa: 15.963386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.019349
• LogD (pH = 7.4): 4.019349
• Log P: 4.019349
• Molar Refractivity: 78.3469 cm^3
• Polarizability: 30.290234 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%