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

• ChemBase ID: 810739
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(=O)CC(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CCC(=O)C1
• InChI: InChI=1S/C12H14O2/c1-14-12-6-3-9(4-7-12)10-2-5-11(13)8-10/h3-4,6-7,10H,2,5,8H2,1H3
• InChIKey: BXVGGHJBRCDSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)cyclopentan-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)cyclopentan-1-one
• Synonyms: 3-(4-METHOXYPHENYL)CYCLOPENTANONE

Database IDs

• CAS Number: 116526-34-2

CALCULATED PROPERTIES

• Acid pKa: 19.964802
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3067775
• LogD (pH = 7.4): 2.3067775
• Log P: 2.3067775
• Molar Refractivity: 54.7532 cm^3
• Polarizability: 21.393764 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%