2-butylcyclopentan-1-one

• ChemBase ID: 269297
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: C1(=O)C(CCC1)CCCC
• Canonical SMILES: CCCCC1CCCC1=O
• InChI: InChI=1S/C9H16O/c1-2-3-5-8-6-4-7-9(8)10/h8H,2-7H2,1H3
• InChIKey: ZAQYRXDJFINJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butylcyclopentan-1-one
• IUPAC Traditional name: 2-butylcyclopentan-1-one
• Synonyms: 2-butylcyclopentan-1-one

Database IDs

• MDL Number: MFCD00797962
• PubChem SID: 164325207
• PubChem CID: 102524

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.920318
• LogD (pH = 7.4): 2.920318
• Log P: 2.920318
• Molar Refractivity: 42.0239 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%