3-ethylpyrrolidine

• ChemBase ID: 50161
• Molecular Formular: C6H13N
• Molecular Mass: 99.17412
• Monoisotopic Mass: 99.10479942
• SMILES: N1CC(CC)CC1
• Canonical SMILES: CCC1CNCC1
• InChI: InChI=1S/C6H13N/c1-2-6-3-4-7-5-6/h6-7H,2-5H2,1H3
• InChIKey: DZFFQSFNUBWNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpyrrolidine
• IUPAC Traditional name: 3-ethylpyrrolidine
• Synonyms: 3-Ethylpyrrolidine

Database IDs

• CAS Number: 7699-52-7
• MDL Number: MFCD07383544
• PubChem SID: 162054924
• PubChem CID: 12648195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.218674
• LogD (pH = 7.4): -2.1542075
• Log P: 1.0224605
• Molar Refractivity: 31.307 cm^3
• Polarizability: 12.598926 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%