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Caffeine Citrate is a caffeine-derived citrate material commonly utilized in analytical laboratories for chemical characterization, reference standard development, chromatographic validation, raw-material identification, and methylxanthine research. The material combines caffeine, a trimethylated xanthine derivative, with citric acid to produce a chemically defined caffeine–citrate system suitable for laboratory handling, solution preparation, and instrumental analysis. Its combination of a methylxanthine framework and citrate component provides characteristic physicochemical and analytical properties useful for chromatographic, spectroscopic, and compositional studies. IsoPep Sciences supplies this material exclusively as a laboratory research chemical for analytical and scientific investigation.

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Chemical Profile

Chemical Name: Caffeine Citrate

Chemical Component: Caffeine 49.5%

Chemical Component: Citric Acid 50.2%

Caffeine IUPAC Name: 1,3,7-Trimethylpurine-2,6-dione

Citric Acid IUPAC Name: 2-Hydroxypropane-1,2,3-tricarboxylic acid

CAS Number: 69-22-7

Molecular Formula: C14H18N4O9

Molecular Weight: 386.31 g/mol

Chemical Class: Methylxanthine citrate / caffeine–organic acid complex

Synonyms:

• Caffeine Citrate
• Caffeine Citric Acid
• Caffeine and Citric Acid Complex
• Caffeine Citrate Complex

Appearance: White crystalline powder or crystalline solid

Purity: Refer to batch-specific Certificate of Analysis

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Structural Characteristics

Caffeine citrate consists of caffeine associated with citric acid. Caffeine possesses the characteristic methylxanthine framework, consisting of a fused nitrogen-containing heterocyclic system with two carbonyl functionalities and three N-methyl substituents.

Citric acid is a tricarboxylic organic acid containing three carboxyl groups and one hydroxyl group. Association of these chemically distinct components produces a caffeine–citrate system with physicochemical characteristics that differ from caffeine alone.

The caffeine component retains the conjugated heterocyclic xanthine framework responsible for characteristic ultraviolet, infrared, nuclear magnetic resonance, and mass-spectrometric signatures. The citrate component contributes additional carboxyl and hydroxyl functionality that can provide distinguishable spectroscopic and physicochemical characteristics.

These structural features can influence properties including aqueous behavior, crystallinity, hydrogen bonding, thermal characteristics, and chromatographic behavior, making caffeine citrate useful for comparative analytical studies involving caffeine and related methylxanthine materials.

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Analytical Considerations

Typical laboratory characterization may include:

• High-Performance Liquid Chromatography (HPLC)
• Ultra-Performance Liquid Chromatography (UPLC)
• Liquid Chromatography–Mass Spectrometry (LC-MS)
• Proton Nuclear Magnetic Resonance (^1H NMR)
• Carbon-13 Nuclear Magnetic Resonance (^13C NMR)
• Fourier Transform Infrared Spectroscopy (FTIR)
• Ultraviolet-Visible Spectroscopy (UV-Vis)
• High-Resolution Mass Spectrometry (HRMS)
• Melting point or thermal analysis
• Water-content determination
• Identification and quantification of caffeine
• Identification and quantification of citrate

Because caffeine citrate contains chemically distinct caffeine and citrate components, analytical methods capable of independently identifying and quantifying these constituents may be useful during identity, composition, and purity assessment.

Chromatographic and spectroscopic methods may also be used to distinguish caffeine citrate from caffeine, other caffeine-associated materials, and structurally related methylxanthine compounds.

Batch-specific Certificates of Analysis should be referenced when available.

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Handling & Storage

• Store in a tightly sealed container.
• Protect from excessive heat, moisture, and direct sunlight.
• Store in a cool, dry environment.
• Minimize unnecessary exposure to ambient moisture during laboratory handling.
• Handle using appropriate laboratory PPE.
• Avoid inhalation of dust and direct skin or eye contact.
• Prevent cross-contamination with other laboratory reference materials or chemical standards.
• Use only in properly equipped laboratory environments.
• Consult the applicable Safety Data Sheet (SDS) before handling.

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Research Use Disclaimer

This product is supplied exclusively for legitimate laboratory research, analytical testing, and scientific investigation. It is not intended for human consumption, veterinary use, therapeutic applications, food use, cosmetic use, or household use. Researchers are responsible for handling this material in accordance with applicable laboratory safety procedures and regulations.