1-(2,4,6-trimethylpyridin-3-yl)ethan-1-one

• ChemBase ID: 252838
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1(c(nc(cc1C)C)C)C(=O)C
• Canonical SMILES: Cc1cc(C)c(c(n1)C)C(=O)C
• InChI: InChI=1S/C10H13NO/c1-6-5-7(2)11-8(3)10(6)9(4)12/h5H,1-4H3
• InChIKey: RKNKTACHKMTWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trimethylpyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4,6-trimethylpyridin-3-yl)ethanone
• Synonyms: 3-Acetyl-2,4,6-collidine; 3-Acetyl-2,4,6-trimethylpyridine; 1-(2,4,6-trimethylpyridin-3-yl)ethanone; 3-乙酰基-2,4,6-三甲基吡啶

Database IDs

• CAS Number: 56704-25-7
• MDL Number: MFCD00085730
• PubChem SID: 164308748
• PubChem CID: 268124

CALCULATED PROPERTIES

• Acid pKa: 16.009914
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1310443
• LogD (pH = 7.4): 1.0429555
• Log P: 1.0893826
• Molar Refractivity: 48.5281 cm^3
• Polarizability: 18.458483 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.977

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%