1-ethyl-3-methylpiperidin-4-one

• ChemBase ID: 278830
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C1(=O)C(CN(CC1)CC)C
• Canonical SMILES: CCN1CCC(=O)C(C1)C
• InChI: InChI=1S/C8H15NO/c1-3-9-5-4-8(10)7(2)6-9/h7H,3-6H2,1-2H3
• InChIKey: DZPMPRBBBQMILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methylpiperidin-4-one
• IUPAC Traditional name: 1-ethyl-3-methylpiperidin-4-one
• Synonyms: 1-ethyl-3-methylpiperidin-4-one; 1-Ethyl-3-methyl-4-piperidone; 1-乙基-3-甲基-4-哌啶酮

Database IDs

• CAS Number: 3612-16-6
• EC Number: 000-000-0
• MDL Number: MFCD01318144
• Beilstein Number: 1524485
• PubChem SID: 164334740
• PubChem CID: 2733442

CALCULATED PROPERTIES

• Acid pKa: 17.911787
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9430859
• LogD (pH = 7.4): 0.70438457
• Log P: 1.072927
• Molar Refractivity: 41.7866 cm^3
• Polarizability: 16.334124 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C/7.6mm
• Density: 0.942
• Refractive Index: 1.4600
• Hydrophobicity(logP): 1.152

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%