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Theobromine ( Xantheose ) Cacao Alkaloid - Pure
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Description
Theobromine Alkaloid
Other Names: Xantheose, Diurobromine, 3,7-Dimethylxanthine, 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione
CAS Number: 83-67-0
Sum Formula: C₇H₈N₄O₂
Molar Mass: 180.17 g/mol
Appearance: White to light beige crystalline powder
Theobromine is a naturally occurring dimethylxanthine alkaloid structurally related to caffeine and theophylline. It is the principal alkaloid found in cocoa and is widely used in organic chemistry for the synthesis of caffeine analogues and methylxanthine derivatives.
Chemical and Physical Properties
Density: ~1.5 g/cm³ (estimated)
Melting Point: 357–360°C
Boiling Point: Decomposes before boiling
Solubility in Water: Slightly soluble (~330 mg/L at 25°C)
Solubility in Other Solvents: Soluble in DMSO, slightly soluble in ethanol, practically insoluble in nonpolar solvents
Odor: Odorless
Applications
Organic Synthesis: Precursor in the preparation of 1-substituted theobromines and other methylxanthine derivatives.
Pharmacological Research: Studied for its structural and chemical similarity to caffeine and its use in designing analogues.
Material Science: Investigated for use in thin films, sensors, and polymer additives containing xanthine cores.
Analytical Chemistry: Used as a reference standard in alkaloid profiling and chromatography.
Coordination Chemistry: Explored as a purine-based ligand in metal complex synthesis.
Safety
Signal Word: Warning
H302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (47.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H351 (28.5%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P318, P330, P337+P317, P405, and P501
Handling and Storage
Storage Conditions: Store in a tightly sealed container in a cool, dry, and well-ventilated area. Protect from light, moisture, and strong oxidizing agents.
Handling Precautions: Avoid creating dust and direct contact with skin or eyes. Use standard laboratory PPE and safe handling procedures.