4-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 117124
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1C(=O)CC(C1)C(C)C
• Canonical SMILES: O=C1NCC(C1)C(C)C
• InChI: InChI=1S/C7H13NO/c1-5(2)6-3-7(9)8-4-6/h5-6H,3-4H2,1-2H3,(H,8,9)
• InChIKey: YWJNZEJGGLBELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-isopropylpyrrolidin-2-one
• Synonyms: 4-isopropylpyrrolidin-2-one; 4-(propan-2-yl)pyrrolidin-2-one

Database IDs

• CAS Number: 89895-18-1
• MDL Number: MFCD17167151
• PubChem SID: 162102396
• PubChem CID: 20976007

CALCULATED PROPERTIES

• Molar Refractivity: 35.8791 cm^3
• Polarizability: 14.103091 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.05206
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5169508
• LogD (pH = 7.4): 0.51695126
• Log P: 0.51695126

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Partition Coefficient: 0.753
• Hydrophobicity(logP): 0.474

Product Information

• Purity: 95%; 95+%