2-ethenyl-3-ethyl-5-methylpyrazine

• ChemBase ID: 168294
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: c1c(nc(c(n1)C=C)CC)C
• Canonical SMILES: CCc1nc(C)cnc1C=C
• InChI: InChI=1S/C9H12N2/c1-4-8-9(5-2)11-7(3)6-10-8/h4,6H,1,5H2,2-3H3
• InChIKey: YSQNQOKRWIKETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-3-ethyl-5-methylpyrazine
• IUPAC Traditional name: 2-ethenyl-3-ethyl-5-methylpyrazine
• Synonyms: 3-Ethyl-5-methyl-2-ethenylpyrazine; 2-Ethenyl-3-ethyl-5-methyl-pyrazine; 2-Ethenyl-3-ethyl-5-methylpyrazine

Database IDs

• CAS Number: 181589-32-2
• PubChem SID: 162262426
• PubChem CID: 6431144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4714261
• LogD (pH = 7.4): 1.4715389
• Log P: 1.4715403
• Molar Refractivity: 44.7933 cm^3
• Polarizability: 17.433311 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - E890410

An earthy smelling compound detected in Coffee.

REFERENCES

• Czerny, M., et al.: J. Agric. Food Chem., 44, 3268 (1996)