1-(4-methoxyphenyl)-2-methylpropan-1-one

• ChemBase ID: 264263
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(c1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)C(C)C
• InChI: InChI=1S/C11H14O2/c1-8(2)11(12)9-4-6-10(13-3)7-5-9/h4-8H,1-3H3
• InChIKey: CHOMHKNFOBWRCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-methylpropan-1-one
• Synonyms: 1-(4-methoxyphenyl)-2-methylpropan-1-one

Database IDs

• MDL Number: MFCD00095003
• PubChem SID: 164320173
• PubChem CID: 285578

CALCULATED PROPERTIES

• Acid pKa: 17.391281
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6167443
• LogD (pH = 7.4): 2.6167443
• Log P: 2.6167443
• Molar Refractivity: 52.1254 cm^3
• Polarizability: 20.262001 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.639

Product Information

• Purity: 95%