1-Hexyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
[CAS# 8060-62-6]

Identification

• Name: 1-Hexyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
• Synonyms: 1-HEXYL-3,7-DIMETHYL XANTHINE; 1-Hexyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione #; 1-Hexyl-3,7-dimethylxanthine
• Molecular Formula: C₁₃H₂₀N₄O₂
• Molecular Weight: 264.32
• CAS Registry Number: 8060-62-6
• SMILES: CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
• InChI: 1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3
• InChIKey: MRWQRJMESRRJJB-UHFFFAOYSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Melting point: 80-81°C (Expl.)
• Boiling point: 452.5±37.0°C at 760 mmHg (Cal.)
• Flash point: 227.5±26.5°C (Cal.)

Safety Data

• Safety Code: S36
• Risk Code: R22
• Hazard Symbol: X
• Safety Description: IRRITANT-HARMFUL