1-hexylpyrrolidin-2-one

• ChemBase ID: 816291
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: N1(C(=O)CCC1)CCCCCC
• Canonical SMILES: CCCCCCN1CCCC1=O
• InChI: InChI=1S/C10H19NO/c1-2-3-4-5-8-11-9-6-7-10(11)12/h2-9H2,1H3
• InChIKey: BAWUFGWWCWMUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexylpyrrolidin-2-one
• IUPAC Traditional name: 1-hexyl-2-pyrrolidone
• Synonyms: N-HEXYL-2-PYRROLIDINONE

Database IDs

• CAS Number: 4838-65-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.857103
• LogD (pH = 7.4): 1.8571031
• Log P: 1.8571031
• Molar Refractivity: 50.2302 cm^3
• Polarizability: 19.626322 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%