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Sigma-Aldrich Theobromine, analytical standard, ≥99.0% (HPLC)
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Specifications:
| Application | Spectrophotometry, chromatography | ||
| Storage Temperature | Room Temperature | ||
| Product Type | Standards | Forms | Solid |
| Product Brand | Sigma-Aldrich | ||
| Product Grade | Analytical grade, HPLC Grade | Formula | C₇H₈N₄O₂ |
High-Purity Reference Material for Food, Beverage, and Pharmaceutical Testing
Theobromine (C₇H₈N₄O₂) is a naturally occurring methylxanthine alkaloid widely present in cocoa, chocolate, coffee, tea, and energy beverages. This analytical standard from Sigma-Aldrich is produced at a high purity level (≥99.0%, HPLC) and is intended for use in HPLC and GC-based quantification, method validation, and metabolite profiling of theobromine in food, cosmetic, clinical, and pharmaceutical research settings.
Chemical & Physical Properties
| Property | Value |
|---|---|
| Chemical Name | Theobromine |
| Empirical Formula | C₇H₈N₄O₂ |
| Molecular Weight | 180.16 g/mol |
| Melting Point (mp) | 345–350 °C |
| Structure Conformance | IR Spectrum Verified |
| Grade | Analytical standard |
| Quality Level | 100 |
| Format | Neat |
| Shelf Life | Limited (expiry date labeled) |
Identifiers
| Parameter | Identifier |
|---|---|
| CAS Number | 83-67-0 |
| EC Number | 201-494-2 |
| Beilstein Registry | 16464 |
| MDL Number | MFCD00022830 |
| PubChem Substance ID | 329756295 |
| UNSPSC Code | 85151701 |
| InChI Key | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
| SMILES | [H]N1C(N(C)C2=C(N(C)C=N2)C1=O)=O |
Suitable Techniques
- HPLC (High-Performance Liquid Chromatography)
- GC (Gas Chromatography)
- Infrared Spectroscopy (IR)
Applications
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Reference standard for quantitative and qualitative analysis of theobromine in:
- Human plasma and urine
- Cocoa-based food products
- Nutritional supplements
- Beverages and energy drinks
- Pharmaceutical formulations
- Validation of HPLC-DAD methods for methylxanthine profiling
- Research on metabolic bioavailability and pharmacokinetics
Biochemical / Pharmacological Actions
- Phosphodiesterase (PDE) Inhibitor – enhances intracellular cyclic AMP
- Weak Adenosine Receptor Antagonist – contributes to CNS stimulation
- Smooth Muscle Relaxant – bronchodilatory action useful in asthma
- Diuretic Agent – increases urine output
Storage Conditions
- Store between 2–30 °C in tightly closed container
- Avoid exposure to moisture and direct sunlight
- Refer to the product label for specific expiry information
Sigma-Aldrich Theobromine (42993-100MG) offers a high-purity analytical reference for advanced chemical, pharmacological, and food safety applications. Its performance in HPLC and GC assays, along with CE- and research-grade suitability, makes it indispensable for laboratories engaged in methylxanthine analysis, product quality control, and clinical biochemistry.