3-(2-methylphenyl)cyclopentan-1-one

• ChemBase ID: 50326
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: C1(c2c(C)cccc2)CC(=O)CC1
• Canonical SMILES: O=C1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C12H14O/c1-9-4-2-3-5-12(9)10-6-7-11(13)8-10/h2-5,10H,6-8H2,1H3
• InChIKey: BXCHHGSLVCJENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)cyclopentan-1-one
• IUPAC Traditional name: 3-(2-methylphenyl)cyclopentan-1-one
• Synonyms: 3-(2-Methylphenyl)cyclopentanone

Database IDs

• MDL Number: MFCD11934671
• PubChem SID: 162055089
• PubChem CID: 53409238

CALCULATED PROPERTIES

• Acid pKa: 19.9614
• 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: 20.6589 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false