1-(4-acetylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 81375
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: N1(C(=O)C)CCC(C(=O)C)CC1
• Canonical SMILES: CC(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C9H15NO2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h9H,3-6H2,1-2H3
• InChIKey: VFZXZEJGLKOTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylpiperidin-1-yl)ethan-1-one; 1-(1-acetylpiperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-acetylpiperidin-1-yl)ethanone; 1-(1-acetylpiperidin-4-yl)ethanone
• Synonyms: 1-(4-acetylpiperidino)ethan-1-one; 1,4-Diacetylpiperidine

Database IDs

• CAS Number: 162368-01-6
• MDL Number: MFCD00106774
• PubChem SID: 162068494
• PubChem CID: 2777250

CALCULATED PROPERTIES

• Acid pKa: 19.34616
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.18020076
• LogD (pH = 7.4): -0.18020004
• Log P: -0.18020003
• Molar Refractivity: 46.1923 cm^3
• Polarizability: 17.874617 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132°C/0.4mm

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%