1-(6-methylpyridin-2-yl)ethan-1-one

• ChemBase ID: 76850
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: n1c(cccc1C(=O)C)C
• Canonical SMILES: Cc1cccc(n1)C(=O)C
• InChI: InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3
• InChIKey: FPQMUQPPAYCAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-methylpyridin-2-yl)ethanone
• Synonyms: 1-(6-Methylpyridin-2-yl)ethan-1-one; 6-Acetyl-2-picoline; 2-Acetyl-6-methylpyridine

Database IDs

• CAS Number: 6940-57-4
• MDL Number: MFCD06658293
• PubChem SID: 162041752
• PubChem CID: 138872

CALCULATED PROPERTIES

• Acid pKa: 15.036112
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8264067
• LogD (pH = 7.4): 0.83039033
• Log P: 0.8304414
• Molar Refractivity: 38.5234 cm^3
• Polarizability: 14.933082 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 209°C
• Flash Point: 84°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95+%; 98%