1-acetylpiperidin-4-one

• ChemBase ID: 89076
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: N1(CCC(=O)CC1)C(=O)C
• Canonical SMILES: O=C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C7H11NO2/c1-6(9)8-4-2-7(10)3-5-8/h2-5H2,1H3
• InChIKey: NNFOVLFUGLWWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpiperidin-4-one
• IUPAC Traditional name: 1-acetyl-piperidin-4-one
• Synonyms: 1-Acetyl-4-piperidone; N-Acetylpiperidin-4-one; 1-Acetyl-4-piperidone; 1-乙酰基-4-哌啶酮; 1-乙酰-4-哌啶酮

Database IDs

• CAS Number: 32161-06-1
• EC Number: 250-937-6
• MDL Number: MFCD00006190
• Beilstein Number: 116031
• PubChem SID: 24864216; 162075962
• PubChem CID: 122563

CALCULATED PROPERTIES

• Acid pKa: 18.70856
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5999729
• LogD (pH = 7.4): -0.59997284
• Log P: -0.59997284
• Molar Refractivity: 36.7347 cm^3
• Polarizability: 14.211085 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 218 °C(lit.); 218°C
• Flash Point: 110 °C; 112°C(234°F); 230 °F
• Density: 1.146; 1.146 g/mL at 25 °C(lit.)
• Refractive Index: 1.5030; n20/D 1.503(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 94%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C7H11NO2

DETAILS

Sigma Aldrich - 388254

Packaging
5 mL in glass bottle