1-(prop-2-en-1-yl)piperidin-4-one

• ChemBase ID: 44573
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N1(CCC(=O)CC1)CC=C
• Canonical SMILES: C=CCN1CCC(=O)CC1
• InChI: InChI=1S/C8H13NO/c1-2-5-9-6-3-8(10)4-7-9/h2H,1,3-7H2
• InChIKey: IFGPIJRMICXHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)piperidin-4-one
• IUPAC Traditional name: 1-(prop-2-en-1-yl)piperidin-4-one
• Synonyms: 1-Allyltetrahydro-4(1H)-pyridinone

Database IDs

• CAS Number: 20785-46-0
• MDL Number: MFCD09152746
• PubChem SID: 162049336
• PubChem CID: 11344058

CALCULATED PROPERTIES

• Acid pKa: 17.916069
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.27889612
• LogD (pH = 7.4): 0.8324269
• Log P: 0.9043826
• Molar Refractivity: 41.6262 cm^3
• Polarizability: 16.094482 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%