3-(4-methylphenyl)cyclopentan-1-one

• ChemBase ID: 810742
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: C1(=O)CC(CC1)c1ccc(cc1)C
• Canonical SMILES: O=C1CCC(C1)c1ccc(cc1)C
• InChI: InChI=1S/C12H14O/c1-9-2-4-10(5-3-9)11-6-7-12(13)8-11/h2-5,11H,6-8H2,1H3
• InChIKey: FVEIGRRGQJZYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)cyclopentan-1-one
• IUPAC Traditional name: 3-(4-methylphenyl)cyclopentan-1-one
• Synonyms: 3-(4-METHYLPHENYL)CYCLOPENTANONE

Database IDs

• CAS Number: 86921-82-6

CALCULATED PROPERTIES

• Acid pKa: 19.964836
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.97787
• LogD (pH = 7.4): 2.97787
• Log P: 2.97787
• Molar Refractivity: 53.3312 cm^3
• Polarizability: 20.658716 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%