1-methylpiperidin-4-one

• ChemBase ID: 53484
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1(CCC(=O)CC1)C
• Canonical SMILES: CN1CCC(=O)CC1
• InChI: InChI=1S/C6H11NO/c1-7-4-2-6(8)3-5-7/h2-5H2,1H3
• InChIKey: HUUPVABNAQUEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidin-4-one
• IUPAC Traditional name: 1-methylpiperidin-4-one
• Synonyms: 1-Methyl-4-piperidinone; N-Methyl-4-piperidone; N-Methyl-4-piperidone; 1-Methyl-4-oxopiperidine; NSC 66491; 1-Methyl-4-piperidone; N-Methyl-4-piperidone; 1-Methylpiperidin-4-one; 1-Methyl-4-piperidone; N-甲基-4-哌啶酮; 1-甲基-4-哌啶酮

Database IDs

• CAS Number: 1445-73-4
• EC Number: 215-895-5
• MDL Number: MFCD00006191
• Beilstein Number: 106924
• PubChem SID: 24847937; 162058247
• PubChem CID: 74049

CALCULATED PROPERTIES

• Acid pKa: 17.888731
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3481922
• LogD (pH = 7.4): 0.024017591
• Log P: 0.17313279
• Molar Refractivity: 32.4635 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Yellow Oil
• Boiling Point: 55-58°C/10mm; 55-58°C/10mm
• Flash Point: 136.4 °F; 58 °C; 58°C; 60°C(140°F)
• Density: 0.92 g/mL at 25 °C(lit.); 0.973
• Refractive Index: 1.461; 1.4610

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Air Sensitive; Flammable/Corrosive/Air Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 1224; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H314-H318-H226
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1224 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H11NO

DETAILS

Sigma Aldrich - 130036

Packaging
5, 100, 500 mL in glass bottle