Description

Caffeine-D9 (1,3,7-Trimethyl-D9) is a stable isotope-labeled analog of caffeine, where nine hydrogen atoms are replaced by deuterium. This high-purity compound is essential for use as an internal standard in quantitative mass spectrometry, ensuring unparalleled accuracy and reliability in analytical measurements. It is a critical tool for researchers and quality control laboratories in pharmaceutical development, clinical research, forensic toxicology, and sports anti-doping programs.

Application

• Internal Standard for LC-MS/MS: Primary application for the precise quantification of caffeine and its metabolites in complex biological matrices like plasma, urine, and tissue.
• Pharmaceutical R&D: Used in pharmacokinetic and metabolic stability studies to track the absorption, distribution, metabolism, and excretion (ADME) of caffeine-based drug candidates.
• Clinical & Forensic Toxicology: Enables accurate measurement of caffeine levels in overdose cases or in forensic investigations.
• Sports Anti-Doping Analysis: Critical for the detection and quantification of caffeine and its metabolites to monitor compliance with sporting regulations.
• Nutraceutical & Food Research: Employed in studies analyzing caffeine content and metabolism from dietary sources like coffee, tea, and energy drinks.
• Method Development & Validation: Serves as a key component in developing and validating new, highly sensitive analytical methods.

Basic Information

Product Name	Caffeine-D9 (1,3,7-Trimethyl-D9)
CAS No.	72238-85-8
Molecular Formula	C8D9N4O2
Molecular Weight	207.26 g/mol
Synonyms	1,3,7-Trimethyl-2,4,5,6,8,9,1',3',7'-nonadeutero-purine-2,6-dione; Caffeine-d9; [2H9]-Caffeine; Deutero-caffeine; 1,3,7-Trimethylxanthine-d9; 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione-d9; Theine-d9; Guaranine-d9
EINECS	Contact for details

Quality Control

Our Caffeine-D9 is manufactured under strict quality systems to ensure the high chemical and isotopic purity required for sensitive analytical applications. Each batch is rigorously tested via NMR, HPLC, and mass spectrometry. A comprehensive Certificate of Analysis (COA) is provided, detailing isotopic enrichment (typically ≥98 atom % D), chemical purity (≥98%), and confirming identity and absence of critical impurities.

Storage

Preserve in a tightly closed container, protected from light. Store at controlled room temperature (15-25°C) in a dry environment. This material is hygroscopic (moisture-sensitive). For long-term storage under inert atmosphere, please contact us.

Specification

Item	Specification
Appearance	White to off-white crystalline powder
Identification (IR)	Conforms to structure
Identification (MS)	Conforms to structure
Purity (HPLC)	≥ 98.0%
Isotopic Enrichment	≥ 98 atom % D
Chemical Purity (NMR)	≥ 98%
Water Content (KF)	≤ 0.5%
Residue on Ignition	≤ 0.1%

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