3,7-Dimethyl-1-(3-Methylbutyl)Purine-2,6-Dione
[CAS# 1024-65-3]

Identification

• Name: 3,7-Dimethyl-1-(3-Methylbutyl)Purine-2,6-Dione
• Synonyms: 1-Isopentyl-3,7-Dimethyl-Purine-2,6-Dione; 1-Isopentyl-3,7-Dimethylpurine-2,6-Dione; 1-Isoamyl-3,7-Dimethyl-Xanthine
• Molecular Formula: C₁₂H₁₈N₄O₂
• Molecular Weight: 250.30
• CAS Registry Number: 1024-65-3
• SMILES: C2=NC1=C(C(N(C(N1C)=O)CCC(C)C)=O)[N]2C
• InChI: 1S/C12H18N4O2/c1-8(2)5-6-16-11(17)9-10(13-7-14(9)3)15(4)12(16)18/h7-8H,5-6H2,1-4H3
• InChIKey: VLJKEQVJDMCCRE-UHFFFAOYSA-N

Properties

• Density: 1.271g/cm³ (Cal.)
• Boiling point: 436.135°C at 760 mmHg (Cal.)
• Flash point: 217.567°C (Cal.)