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

• ChemBase ID: 143967
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: Cc1cccc(n1)CC(=O)C
• Canonical SMILES: CC(=O)Cc1cccc(n1)C
• InChI: InChI=1S/C9H11NO/c1-7-4-3-5-9(10-7)6-8(2)11/h3-5H,6H2,1-2H3
• InChIKey: ZGJVNUQJPHXFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridin-2-yl)propan-2-one
• IUPAC Traditional name: 1-(6-methylpyridin-2-yl)propan-2-one
• Synonyms: 1-(6-Methylpyridin-2-yl)acetone; 1-(6-methylpyridin-2-yl)acetone

Database IDs

• CAS Number: 65702-08-1
• MDL Number: MFCD08572177
• PubChem SID: 162238184
• PubChem CID: 571953

CALCULATED PROPERTIES

• Acid pKa: 14.056934
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1046234
• LogD (pH = 7.4): 1.2381604
• Log P: 1.2401677
• Molar Refractivity: 42.9793 cm^3
• Polarizability: 16.787498 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H11NO

DETAILS

Sigma Aldrich - CBR00392

Other Notes
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Legal Information
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