2-ethyl-3,5-dimethylpyrazine

• ChemBase ID: 293970
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: CCc1c(C)nc(C)cn1
• Canonical SMILES: CCc1ncc(nc1C)C
• InChI: InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
• InChIKey: JZBCTZLGKSYRSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3,5-dimethylpyrazine
• IUPAC Traditional name: 2-ethyl-3,5-dimethylpyrazine
• Synonyms: 2-Ethyl-3,5(6)-dimethylpyrazine; 2-Ethyl-3,5-dimethylpyrazine; 2-乙基-3,5(6)-二甲基吡嗪

Database IDs

• CAS Number: 13925-07-0
• EC Number: 237-694-1
• MDL Number: MFCD00047392
• PubChem SID: 180679501
• PubChem CID: 26334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.63240606
• LogD (pH = 7.4): 0.63254553
• Log P: 0.6325473
• Molar Refractivity: 40.1456 cm^3
• Polarizability: 15.670797 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182°C
• Flash Point: 66°C(151°F)
• Density: 0.96
• Refractive Index: 1.5015

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H227
• GHS Precautionary statements: P210-P280-P264-P301+P312-P403+P235-P501A

Product Information

• Purity: 98%; 99%, mixture of isomers