1-Allyl-3-Butyl-8-Methylxanthine
[CAS# 81250-14-8]

Identification

• Name: 1-Allyl-3-Butyl-8-Methylxanthine
• Synonyms: 1-Allyl-3-Butyl-8-Methyl-7H-Purine-2,6-Dione; 1-Allyl-3-Butyl-8-Methyl-7H-Purine-2,6-Quinone; 1-Allyl-3-Butyl-8-Methylxanthine
• Molecular Formula: C₁₃H₁₈N₄O₂
• Molecular Weight: 262.31
• CAS Registry Number: 81250-14-8
• SMILES: C(N2C(N(C1=C([NH]C(=N1)C)C2=O)CCCC)=O)C=C
• InChI: 1S/C13H18N4O2/c1-4-6-8-16-11-10(14-9(3)15-11)12(18)17(7-5-2)13(16)19/h5H,2,4,6-8H2,1,3H3,(H,14,15)
• InChIKey: QBFREJBHQYIGDW-UHFFFAOYSA-N

Properties

• Density: 1.198g/cm³ (Cal.)
• Boiling point: 487.911°C at 760 mmHg (Cal.)
• Flash point: 248.88°C (Cal.)