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

• ChemBase ID: 273136
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: C(=O)(c1c(C)cccc1)CC(C)C
• Canonical SMILES: CC(CC(=O)c1ccccc1C)C
• InChI: InChI=1S/C12H16O/c1-9(2)8-12(13)11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3
• InChIKey: NXHBKNYNOYNTDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12153362
• PubChem SID: 164329046
• PubChem CID: 12548649

CALCULATED PROPERTIES

• Acid pKa: 18.029413
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4764383
• LogD (pH = 7.4): 3.4764383
• Log P: 3.4764383
• Molar Refractivity: 55.2785 cm^3
• Polarizability: 21.378555 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.537

Product Information

• Purity: 95%