Caffeine Benzoate
[CAS# 5743-17-9]

Identification

• Name: Caffeine Benzoate
• Synonyms: Sodium Caffeine Benzoate; Benzoic Acid, Sodium Salt, Mixt. With 3,7-Dihydro-1,3,7-Trimethyl-1H-Purine-2,6-Dione (9Ci); Caffeine Benzoate Sodium
• Molecular Formula: C₁₅H₁₅N₄NaO₄
• Molecular Weight: 338.30
• CAS Registry Number: 5743-17-9
• EINECS: 227-257-3
• SMILES: C2=NC1=C(C(N(C)C(N1C)=O)=O)[N]2C.C3=CC=CC=C3C(=O)[O-].[Na+]
• InChI: 1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1
• InChIKey: JWBPVFVNISJVEM-UHFFFAOYSA-M

Properties

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