1-(2-methoxyphenyl)-3-methylbutan-2-one

• ChemBase ID: 286277
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(Cc1c(OC)cccc1)C(C)C
• Canonical SMILES: COc1ccccc1CC(=O)C(C)C
• InChI: InChI=1S/C12H16O2/c1-9(2)11(13)8-10-6-4-5-7-12(10)14-3/h4-7,9H,8H2,1-3H3
• InChIKey: XHWFYOOTFGORBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-3-methylbutan-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)-3-methylbutan-2-one
• Synonyms: 1-(2-methoxyphenyl)-3-methylbutan-2-one

Database IDs

• MDL Number: MFCD12782311
• PubChem SID: 180671808
• PubChem CID: 12922162

CALCULATED PROPERTIES

• Acid pKa: 14.932317
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0264704
• LogD (pH = 7.4): 3.0264704
• Log P: 3.0264704
• Molar Refractivity: 56.5813 cm^3
• Polarizability: 22.125483 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%