Description

Theobromine-D6 is a stable isotope-labeled analog of theobromine, where six hydrogen atoms are replaced by deuterium. This high-purity compound is essential for use as an internal standard in quantitative mass spectrometry, ensuring analytical accuracy and reliability. It is a critical material for researchers and quality control laboratories in the pharmaceutical, nutraceutical, and food science industries who require precise measurement of theobromine in complex matrices.

Application

• Used as a deuterated internal standard for the accurate quantification of theobromine via LC-MS/MS and GC-MS methods.
• Critical for pharmacokinetic and metabolic studies of theobromine and related methylxanthines in drug development.
• Enables reliable analysis in food and beverage testing for cocoa and chocolate products, tea, and energy drinks.
• Supports doping control analysis in sports medicine for monitoring stimulant compounds.
• Facilitates clinical research investigating the physiological effects and biomarker profiling of dietary theobromine.
• Essential in forensic toxicology for the definitive identification and measurement of methylxanthines.
• Applied in environmental analysis to trace theobromine and its metabolites in water and waste samples.

Basic Information

Product Name	Theobromine-D6
CAS No.	117490-40-1
Molecular Formula	C7H2D6N4O2
Molecular Weight	186.21 g/mol
Synonyms	3,7-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purine-3,7,8,9-d4; 3,7-Dimethylxanthine-d6; Theobromine (hexadeuterated); Theobromine-d6; 3,7-Dimethyl-2,6-dioxopurine-d6; Deuterated Theobromine Internal Standard
EINECS	Contact for details

Quality Control

Our Theobromine-D6 is manufactured under strict quality systems to ensure the high chemical purity and isotopic enrichment required for analytical applications. Each batch is supported by a comprehensive Certificate of Analysis (COA) detailing parameters such as isotopic purity (atom % D), chemical purity (by HPLC), and identity confirmation (by NMR and MS). We are committed to supplying materials that meet the rigorous standards of research and regulated laboratory environments.

Storage

Preserve in a tightly closed container, protected from light. Store in a cool, dry place at a controlled room temperature (15-25°C). This material is hygroscopic (moisture-sensitive); ensure the container is sealed after each use to minimize exposure to atmospheric humidity.

Specification

Item	Specification
Appearance	White to off-white powder
Identification (IR)	Conforms to structure
Identification (NMR)	Conforms to structure
Purity (HPLC)	≥ 98.0%
Isotopic Purity	≥ 98.0 atom % D
Chemical Purity (by NMR)	≥ 98.0%
Residual Solvents (GC)	Complies with ICH guidelines
Water Content (KF)	≤ 0.5%

Note: Specifications can be tailored. Please contact us for the detailed technical data sheet of a specific grade.