Theobromine
SIAL/42993 - analytical standard
Synonym: 2,6-
CAS Number: 83-67-0
Empirical Formula (Hill Notation): C7H8N4O2
Molecular Weight: 180.16
EC Number: 201-494-2
MDL Number: MFCD00022830
Linear Formula: C7H8N4O2
Product Type: Chemical
| application(s) | cleaning products cosmetics flavors and fragrances food and beverages personal care |
| assay | ≥99.0% (HPLC) |
| format | neat |
| grade | analytical standard |
| InChI | 1S/C7H8N4O2/c1-10-3-8-5-4 |
| InChI key | YAPQBXQYLJRXSA-UHFFFAOYSA |
| mp | 345-350 °C |
| Quality Level | 100  |
| shelf life | limited shelf life, expiry date on the label |
| SMILES string | [H]N1C(N(C)C2=C(N(C)C=N2) |
| suitability | conforms to structure for Infrared spectrum |
| technique(s) | gas chromatography (GC): suitable |
| HPLC: suitable |
| Application: | Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support. |
| Application: | Theobromine may be used as a reference standard for the determination of theobromine metabolites in human plasma and urine after consumption of soluble cocoa products with different methylxanthine contents by high-performance liquid chromatography and diode array detection (HPLC-DAD) method. |
| Biochem/physiol Actions: | Phosphosdiesterase inhibitor; weak adenosine receptor antagonist; diuretic; smooth muscle relaxant. |
| General description: | Theobromine is an active bronchodilator drug ingredient used in the treatment of acute and chronic asthma. It is a naturally present alkaloid in a wide variety of foods and beverages, such as coffee, cocoa, tea, yerba mate and energizing drinks. |
| Recommended products: | Find a digital Reference Material for this product available on our online platform ChemisTwin® for NMR. You can use this digital equivalent on ChemisTwin® for your sample identity confirmation and compound quantification (with digital external standard). An NMR spectrum of this substance can be viewed and an online comparison against your sample can be performed with a few mouseclicks. Learn more here and start your free trial . |
| Symbol |   GHS07,GHS08 |
| Signal word | Warning |
| Hazard statements | H302 - H351 |
| Precautionary statements | P201 - P301 + P312 + P330 - P308 + P313 |
| Hazard Codes | Xn |
| Risk Statements | 22 |
| RIDADR | NONH for all modes of transport |
| WGK Germany | WGK 1 |
| Flash Point(F) | Not applicable |
| Flash Point(C) | Not applicable |
| Purity | ≥99.0% (HPLC) |
| mp | 345-350 °C |
| UNSPSC | 85151701 |