2-methyl-2-phenylpentan-3-one

• ChemBase ID: 277546
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: C(C(=O)CC)(c1ccccc1)(C)C
• Canonical SMILES: CCC(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C12H16O/c1-4-11(13)12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
• InChIKey: KEMOSTULIVJDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-phenylpentan-3-one
• IUPAC Traditional name: 2-methyl-2-phenylpentan-3-one
• Synonyms: 2-methyl-2-phenylpentan-3-one

Database IDs

• MDL Number: MFCD17288540
• PubChem SID: 164333456
• PubChem CID: 285461

CALCULATED PROPERTIES

• Acid pKa: 19.621237
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7401562
• LogD (pH = 7.4): 3.7401562
• Log P: 3.7401562
• Molar Refractivity: 54.6191 cm^3
• Polarizability: 21.47687 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%