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

• ChemBase ID: 268606
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: C(=O)(c1ccc(cc1)CC)C(C)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)C(C)C
• InChI: InChI=1S/C12H16O/c1-4-10-5-7-11(8-6-10)12(13)9(2)3/h5-9H,4H2,1-3H3
• InChIKey: UFZXPKYGNCVADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08457175
• PubChem SID: 164324516
• PubChem CID: 13570280

CALCULATED PROPERTIES

• Acid pKa: 17.340288
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7324054
• LogD (pH = 7.4): 3.7324054
• Log P: 3.7324054
• Molar Refractivity: 55.3044 cm^3
• Polarizability: 21.376696 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.447

Product Information

• Purity: 95%