1-butylpiperidin-4-one

• ChemBase ID: 44341
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1(CCC(=O)CC1)CCCC
• Canonical SMILES: CCCCN1CCC(=O)CC1
• InChI: InChI=1S/C9H17NO/c1-2-3-6-10-7-4-9(11)5-8-10/h2-8H2,1H3
• InChIKey: OCNWYKFGWLGNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butylpiperidin-4-one
• IUPAC Traditional name: 1-butylpiperidin-4-one
• Synonyms: 1-Butyltetrahydro-4(1H)-pyridinone; 1-Butylpiperidin-4-one

Database IDs

• CAS Number: 23081-86-9
• MDL Number: MFCD00023404
• PubChem SID: 162049104
• PubChem CID: 89995

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -0.589412
• LogD (pH = 7.4): 1.0848647
• Log P: 1.4970318
• Molar Refractivity: 46.3371 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.825996
• H Acceptors: 2

PROPERTIES

Physical Property

• Boiling Point: 50 °C @ 0.1 mbar; 50°C/0.1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%