3,7-Dihydro-8-Methyl-3-(2-Methylpropyl)-1-Propyl-1H-Purine-2,6-Dione
[CAS# 81250-25-1]

Identification

• Name: 3,7-Dihydro-8-Methyl-3-(2-Methylpropyl)-1-Propyl-1H-Purine-2,6-Dione
• Synonyms: 3-Isobutyl-8-Methyl-1-Propyl-7H-Purine-2,6-Dione; 3-Isobutyl-8-Methyl-1-Propyl-7H-Purine-2,6-Quinone; 1-Propyl-3-Isobutyl-8-Methylxanthine
• Molecular Formula: C₁₃H₂₀N₄O₂
• Molecular Weight: 264.33
• CAS Registry Number: 81250-25-1
• SMILES: C(N2C(N(C1=C([NH]C(=N1)C)C2=O)CC(C)C)=O)CC
• InChI: 1S/C13H20N4O2/c1-5-6-16-12(18)10-11(15-9(4)14-10)17(13(16)19)7-8(2)3/h8H,5-7H2,1-4H3,(H,14,15)
• InChIKey: MXCWVLPCPQZMFT-UHFFFAOYSA-N

Properties

• Density: 1.179g/cm³ (Cal.)
• Boiling point: 477.474°C at 760 mmHg (Cal.)
• Flash point: 242.568°C (Cal.)