2-(4-methoxyphenyl)propan-2-ol

• ChemBase ID: 83210
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: O(c1ccc(cc1)C(O)(C)C)C
• Canonical SMILES: COc1ccc(cc1)C(O)(C)C
• InChI: InChI=1S/C10H14O2/c1-10(2,11)8-4-6-9(12-3)7-5-8/h4-7,11H,1-3H3
• InChIKey: BFXOWZOXTDBCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)propan-2-ol
• IUPAC Traditional name: 2-(4-methoxyphenyl)propan-2-ol
• Synonyms: alpha,alpha-Dimethyl-4-methoxybenzyl alcohol; alpha-Hydroxy-4-methoxycumene; 2-(4-Methoxyphenyl)propan-2-ol

Database IDs

• CAS Number: 7428-99-1
• MDL Number: MFCD02066307
• PubChem SID: 162070329
• PubChem CID: 81930

CALCULATED PROPERTIES

• Acid pKa: 14.608007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7453765
• LogD (pH = 7.4): 1.7453765
• Log P: 1.7453765
• Molar Refractivity: 48.3941 cm^3
• Polarizability: 18.982393 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-38°C
• Boiling Point: 100-101°C/0.37mm
• Hydrophobicity(logP): 1.731

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 98%