1-butylpyrrolidin-2-one

• ChemBase ID: 815782
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N1(C(=O)CCC1)CCCC
• Canonical SMILES: CCCCN1CCCC1=O
• InChI: InChI=1S/C8H15NO/c1-2-3-6-9-7-4-5-8(9)10/h2-7H2,1H3
• InChIKey: BNXZHVUCNYMNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butylpyrrolidin-2-one
• IUPAC Traditional name: 2-pyrrolidinone, 1-butyl-
• Synonyms: 1-BUTYLPYRROLIDIN-2-ONE

Database IDs

• CAS Number: 3470-98-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9679657
• LogD (pH = 7.4): 0.9679658
• Log P: 0.9679658
• Molar Refractivity: 41.0282 cm^3
• Polarizability: 15.942945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%