3-(2-methoxy-5-methylphenyl)-3-phenylpropan-1-ol

• ChemBase ID: 797354
• Molecular Formular: C17H20O2
• Molecular Mass: 256.3395
• Monoisotopic Mass: 256.14632988
• SMILES: C(CC(c1ccccc1)c1c(ccc(c1)C)OC)O
• Canonical SMILES: OCCC(c1cc(C)ccc1OC)c1ccccc1
• InChI: InChI=1S/C17H20O2/c1-13-8-9-17(19-2)16(12-13)15(10-11-18)14-6-4-3-5-7-14/h3-9,12,15,18H,10-11H2,1-2H3
• InChIKey: OCGTUTJXBDQGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-5-methylphenyl)-3-phenylpropan-1-ol
• IUPAC Traditional name: 3-(2-methoxy-5-methylphenyl)-3-phenylpropan-1-ol
• Synonyms: 3-(2-Methoxy-5-Methylphenyl)-3-phenylpropan-1-ol

Database IDs

• CAS Number: 124937-73-1

CALCULATED PROPERTIES

• Acid pKa: 15.942528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7156992
• LogD (pH = 7.4): 3.7156992
• Log P: 3.7156992
• Molar Refractivity: 78.3779 cm^3
• Polarizability: 30.293127 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%