3-phenylcyclopentan-1-one

• ChemBase ID: 815877
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1(=O)CC(CC1)c1ccccc1
• Canonical SMILES: O=C1CCC(C1)c1ccccc1
• InChI: InChI=1S/C11H12O/c12-11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: MFBXYJLOYZMFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylcyclopentan-1-one
• IUPAC Traditional name: 3-phenylcyclopentan-1-one
• Synonyms: 3-PHENYLCYCLOPENTANONE

Database IDs

• CAS Number: 64145-51-3

CALCULATED PROPERTIES

• Acid pKa: 19.96484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4644487
• LogD (pH = 7.4): 2.4644487
• Log P: 2.4644487
• Molar Refractivity: 48.29 cm^3
• Polarizability: 18.892622 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%