1-(4-methylpyridin-2-yl)ethan-1-one

• ChemBase ID: 71455
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1(cc(ccn1)C)C(=O)C
• Canonical SMILES: Cc1ccnc(c1)C(=O)C
• InChI: InChI=1S/C8H9NO/c1-6-3-4-9-8(5-6)7(2)10/h3-5H,1-2H3
• InChIKey: HRVQMQWVGKYDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methylpyridin-2-yl)ethanone
• Synonyms: 2-Acetyl-4-methylpyridine; 2-Acetyl-4-methylpyridine; 1-(4-Methylpyridin-2-yl)ethanone; 2-乙酰基-4-甲基吡啶

Database IDs

• CAS Number: 59576-26-0
• MDL Number: MFCD01863638
• PubChem SID: 24873263; 162037044
• PubChem CID: 564760

CALCULATED PROPERTIES

• Acid pKa: 15.014783
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2080728
• LogD (pH = 7.4): 1.2124367
• Log P: 1.2124926
• Molar Refractivity: 38.9731 cm^3
• Polarizability: 14.9312935 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34 °C(lit.)
• Flash Point: 203 °F; 95 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H9NO

DETAILS

Sigma Aldrich - 499234

Packaging
1 g in glass bottle