6-ethylpiperidin-2-one

• ChemBase ID: 52587
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1C(=O)CCCC1CC
• Canonical SMILES: CCC1CCCC(=O)N1
• InChI: InChI=1S/C7H13NO/c1-2-6-4-3-5-7(9)8-6/h6H,2-5H2,1H3,(H,8,9)
• InChIKey: PAHMYIHLZQRVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethylpiperidin-2-one
• IUPAC Traditional name: 6-ethylpiperidin-2-one
• Synonyms: 6-Ethyl-2-piperidinone

Database IDs

• CAS Number: 53611-44-2
• MDL Number: MFCD13178709
• PubChem SID: 162057350
• PubChem CID: 15889348

CALCULATED PROPERTIES

• Acid pKa: 14.948095
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.80405617
• LogD (pH = 7.4): 0.80405676
• Log P: 0.80405676
• Molar Refractivity: 35.8017 cm^3
• Polarizability: 14.103091 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%