1-hexylpiperidin-4-one

• ChemBase ID: 44474
• Molecular Formular: C11H21NO
• Molecular Mass: 183.29054
• Monoisotopic Mass: 183.1623143
• SMILES: N1(CCC(=O)CC1)CCCCCC
• Canonical SMILES: CCCCCCN1CCC(=O)CC1
• InChI: InChI=1S/C11H21NO/c1-2-3-4-5-8-12-9-6-11(13)7-10-12/h2-10H2,1H3
• InChIKey: NUPCXPOFGHXLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexylpiperidin-4-one
• IUPAC Traditional name: 1-hexylpiperidin-4-one
• Synonyms: 1-Hexyltetrahydro-4(1H)-pyridinone

Database IDs

• CAS Number: 71072-22-5
• MDL Number: MFCD09027179
• PubChem SID: 162049237
• PubChem CID: 10012600

CALCULATED PROPERTIES

• Acid pKa: 17.850092
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53104085
• LogD (pH = 7.4): 2.1053076
• Log P: 2.3861692
• Molar Refractivity: 55.5391 cm^3
• Polarizability: 21.865639 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C @ 1 mbar; 100°C/1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%