Caffeine
[CAS# 5743-12-4]

Identification

• Name: Caffeine
• Synonyms: 1,3,7-Trimethylxanthine Hydrate; Caffeine (Jp15); Caffeine (Tn)
• Molecular Formula: C₈H₁₂N₄O₃
• Molecular Weight: 212.21
• CAS Registry Number: 5743-12-4
• SMILES: C1=NC2=C([N]1C)C(=O)N(C)C(=O)N2C.O
• InChI: 1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2
• InChIKey: LCHGOKZNRDAXEK-UHFFFAOYSA-N

Properties

• Boiling point: 416.8°C at 760 mmHg (Cal.)
• Flash point: 205.9°C (Cal.)

References

• (1): Nate Schultheiss, Sarah Bethune and Jan-Olav Henck. Nutraceutical cocrystals: utilizing pterostilbene as a cocrystal former, CrystEngComm, 2010, 12, 2436.