5-Isopropyl-4-(2-Methyl-2-Propanyl)-1H-Pyrazole
[CAS# 360070-81-1]

Identification

• Name: 5-Isopropyl-4-(2-Methyl-2-Propanyl)-1H-Pyrazole
• Synonyms: 4-(tert-butyl)-3-isopropyl-1H-pyrazole; InChI=1/C10H18N2/c1-7(2)9-8(6-11-12-9)10(3,4)5/h6-7H,1-5H3,(H,11,12)/f/h12H
• Molecular Formula: C₁₀H₁₈N₂
• Molecular Weight: 166.26
• CAS Registry Number: 360070-81-1
• SMILES: CC(C)C1=C(C=NN1)C(C)(C)C
• InChI: 1S/C10H18N2/c1-7(2)9-8(6-11-12-9)10(3,4)5/h6-7H,1-5H3,(H,11,12)
• InChIKey: MWXQPJGHPQKRPY-UHFFFAOYSA-N

Properties

• Density: 0.9±0.1g/cm³ (Cal.)
• Boiling point: 257.1±9.0°C at 760 mmHg (Cal.)
• Flash point: 100.5±11.7°C (Cal.)
• Refractive index: 1.49 (Cal.)

References

• (1): Swiatoslaw Trofimenko, Arnold L. Rheingold, Louise M. Liable-Sands, Rosa María Claramunt, Concepción López, María Dolores Santa María and Jose Elguero. The molecular structure of 4-tert-butylpyrazoles in the solid state and in solution: an X-ray, NMR and calorimetric study of the buttressing effect of a 4-tert-butyl substituent, New J. Chem., 2001, 25, 819.