3-methyl-1-(4-methylphenyl)butan-2-one

• ChemBase ID: 279444
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: C(=O)(Cc1ccc(cc1)C)C(C)C
• Canonical SMILES: O=C(C(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C12H16O/c1-9(2)12(13)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
• InChIKey: RUTLCLHEAOPMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(4-methylphenyl)butan-2-one
• IUPAC Traditional name: 3-methyl-1-(4-methylphenyl)butan-2-one
• Synonyms: 3-methyl-1-(4-methylphenyl)butan-2-one

Database IDs

• MDL Number: MFCD11934733
• PubChem SID: 164335354
• PubChem CID: 13004936

CALCULATED PROPERTIES

• Acid pKa: 15.799355
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6975632
• LogD (pH = 7.4): 3.6975632
• Log P: 3.6975632
• Molar Refractivity: 55.1593 cm^3
• Polarizability: 21.397299 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.767

Product Information

• Purity: 95%