2-[2-(benzyloxy)-4-methoxyphenyl]propan-2-ol

• ChemBase ID: 244284
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: c1(c(cc(cc1)OC)OCc1ccccc1)C(O)(C)C
• Canonical SMILES: COc1ccc(c(c1)OCc1ccccc1)C(O)(C)C
• InChI: InChI=1S/C17H20O3/c1-17(2,18)15-10-9-14(19-3)11-16(15)20-12-13-7-5-4-6-8-13/h4-11,18H,12H2,1-3H3
• InChIKey: JPNUSXGLZQNRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)-4-methoxyphenyl]propan-2-ol
• IUPAC Traditional name: 2-[2-(benzyloxy)-4-methoxyphenyl]propan-2-ol
• Synonyms: 2-[2-(benzyloxy)-4-methoxyphenyl]propan-2-ol

Database IDs

• MDL Number: MFCD22628496
• PubChem SID: 164300194
• PubChem CID: 71757470

CALCULATED PROPERTIES

• Acid pKa: 14.3775215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3121784
• LogD (pH = 7.4): 3.3121784
• Log P: 3.3121784
• Molar Refractivity: 79.4699 cm^3
• Polarizability: 31.095585 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 3.588

Product Information

• Purity: 95%