1-(6-methylpyridin-3-yl)ethan-1-one

• ChemBase ID: 67407
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1(ccc(cn1)C(=O)C)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)C
• InChI: InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5H,1-2H3
• InChIKey: PVRYOKQFLBSILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-methylpyridin-3-yl)ethanone
• Synonyms: 5-Acetyl-2-methylpyridine; 5-Acetyl-2-methylpyridine; 1-(6-Methyl-3-pyridinyl)-ethanone; Methyl 6-Methyl-3-pyridyl Ketone; 2-Methyl-5-acetylpyridine; 3-Acetyl-6-methylpyridine; 5-Acetyl-2-methylpyridine; 5-Acetyl-2-picoline; NSC 27972; 3-Acetyl-6-methylpyridine; 5-乙酰基-2-甲基吡啶

Database IDs

• CAS Number: 36357-38-7
• EC Number: 252-995-8
• MDL Number: MFCD00128113
• PubChem SID: 162033142
• PubChem CID: 95292

CALCULATED PROPERTIES

• Acid pKa: 15.745776
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39809635
• LogD (pH = 7.4): 0.44397116
• Log P: 0.44459108
• Molar Refractivity: 38.8954 cm^3
• Polarizability: 14.927975 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; DMF; DMSO; Methanol
• Apperance: Pale-Yellow Oil
• Boiling Point: 55-56°C/Oil Pump

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%