4-cyclopentylbutan-2-one

• ChemBase ID: 278337
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: O=C(CCC1CCCC1)C
• Canonical SMILES: CC(=O)CCC1CCCC1
• InChI: InChI=1S/C9H16O/c1-8(10)6-7-9-4-2-3-5-9/h9H,2-7H2,1H3
• InChIKey: YRLAELHRQPTDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentylbutan-2-one
• IUPAC Traditional name: 4-cyclopentylbutan-2-one
• Synonyms: 4-cyclopentylbutan-2-one

Database IDs

• MDL Number: MFCD14694940
• PubChem SID: 164334247
• PubChem CID: 12427701

CALCULATED PROPERTIES

• Acid pKa: 19.640167
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4083836
• LogD (pH = 7.4): 2.4083836
• Log P: 2.4083836
• Molar Refractivity: 41.9721 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.412

Product Information

• Purity: 95%