1-(5-acetyl-2,6-dimethylpyridin-3-yl)ethan-1-one

• ChemBase ID: 148003
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: Cc1c(cc(c(n1)C)C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)c1cc(C(=O)C)c(nc1C)C
• InChI: InChI=1S/C11H13NO2/c1-6-10(8(3)13)5-11(9(4)14)7(2)12-6/h5H,1-4H3
• InChIKey: RCACBGGDSKMOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2,6-dimethylpyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-acetyl-2,6-dimethylpyridin-3-yl)ethanone
• Synonyms: 3,5-Diacetyl-2,6-dimethylpyridine; 3,5-二乙酰基-2,6-二甲基吡啶

Database IDs

• CAS Number: 24234-61-5
• MDL Number: MFCD00191976
• PubChem SID: 24864485; 162242183
• PubChem CID: 540145

CALCULATED PROPERTIES

• Acid pKa: 15.444585
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.098148115
• LogD (pH = 7.4): 0.13314338
• Log P: 0.13360876
• Molar Refractivity: 53.8897 cm^3
• Polarizability: 20.436028 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73 °C(lit.)

Safety Information

• 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: 98%
• Empirical Formula (Hill Notation): C11H13NO2

DETAILS

Sigma Aldrich - 392782

Packaging
1, 5 g in glass bottle