1,3,5 trimethylbenzene-d12 | CAS 69441-16-3

OVERVIEW
1,3,5 trimethylbenzene-d12 | CAS 69441-16-3 is the fully deuterated isotopologue of 1,3,5-trimethylbenzene (mesitylene). It is a high-purity, isotopically labelled aromatic hydrocarbon in which the twelve exchangeable hydrogen atoms are replaced by deuterium. Because the deuterium atoms alter mass and NMR signals while leaving chemical properties largely similar to the protiated analogue, this compound is widely used as an internal standard, tracer, and reference material in mass spectrometry, nuclear magnetic resonance (NMR) spectroscopy, and other analytical applications where mass or spectral separation from endogenous (protiated) species is required.

CHEMICAL INFORMATION

• Synonyms: mesitylene-d₁₂; 1,3,5-trimethylbenzene (d₁₂)

• CAS Registry Number: 69441-16-3

• Formula: C₉D₁₂

• Molecular Weight: 132.17

• Physical form: clear, colorless to pale yellow liquid (typical for trimethylbenzenes)

KEY PHYSICAL & ANALYTICAL PROPERTIES

• Molecular weight: 132.268 g·mol⁻¹ (calculated for C₉D₁₂).

• Appearance: clear, low-viscosity aromatic liquid.

• Volatility: comparable to protiated mesitylene (volatile aromatic hydrocarbon); compatible with GC injection methods when used as standard or solvent for specific analyses.

• NMR behaviour: Deuteration removes or significantly reduces proton (¹H) signals from the trimethylbenzene ring and methyl groups, which is advantageous when using ¹H NMR as it minimizes spectral interference. Residual ¹H signal intensity depends on isotopic enrichment.

• MS behaviour: Presents a molecular ion and fragmentation pattern shifted by the mass increase from D vs H; ideal as an internal standard in GC–MS or LC–MS workflows.

ISOTOPIC ENRICHMENT & PURITY
ResolveMass supplies 1,3,5-Trimethylbenzene-d₁₂ with high isotopic enrichment suitable for quantitative and qualitative analytical applications. Typical product specifications offered:

• Isotopic enrichment (D-content): commonly ≥ 98% atom % D (specification may vary by lot; consult certificate of analysis).

• Chemical purity: typically ≥ 98% by GC (depends on grade requested).
  Certificates of Analysis (CoA) accompany each lot and list isotopic enrichment, GC purity, and relevant analytical data.

APPLICATIONS  of  1,3,5 trimethylbenzene-d12 | CAS 69441-16-3 

• Internal standard for quantitative GC–MS and LC–MS assays — deuterated mesitylene provides clear mass separation from endogenous compounds and robust signal for quantitation.

• Tracer studies and metabolic labelling experiments where a non-exchangeable, stable label is required.

• NMR reference or blanking agent in experiments where reduced ¹H background is beneficial.

• Method development and instrument performance checks — useful when verifying mass calibration, retention time stability, or fragmentation behaviour in the presence of an aromatic matrix.

• Environmental and forensic analysis where differentiation between labelled and unlabeled aromatic hydrocarbons improves selectivity.

HANDLING & STORAGE

• Store tightly capped in a cool, dry, well-ventilated area away from sources of ignition and heat.

• For long-term stability and to minimize oxidation or moisture ingress, store under inert atmosphere (nitrogen or argon) if possible.

• Keep containers tightly closed when not in use. Protect from direct sunlight.

• Typical storage temperature: ambient to refrigerated conditions; consult product-specific CoA/technical datasheet for storage recommendations.

SAFETY & HAZARD INFORMATION

• Hazards: Flammable liquid and vapor; can cause central nervous system effects if inhaled in high concentrations; may cause skin and eye irritation. Deuteration does not remove the common chemical hazards associated with aromatic hydrocarbons.

• Precautions: Use in a fume hood or with adequate local exhaust ventilation. Wear appropriate PPE — chemical-resistant gloves, safety goggles, lab coat. Avoid inhalation, ingestion, and prolonged skin contact.

• First aid: In case of inhalation, move to fresh air; if breathing is difficult seek medical attention. For skin contact, wash with soap and water. For eye contact, rinse thoroughly with water and seek medical attention if irritation persists.

• Disposal: Dispose of in accordance with local, regional, and national regulations for flammable organic solvents and labelled compounds. Do not release into the environment.

ANALYTICAL CHARACTERIZATION
ResolveMass provides analytical data to support product use in demanding workflows: GC chromatograms, NMR spectra (¹H and where relevant ²H), mass spectra, and isotopic enrichment assays are provided on the CoA. When used as an internal standard, users will typically see:

• A clean GC peak with retention time matching mesitylene family (confirm with CoA).

• Mass spectral molecular ion shifted to reflect D substitution (m/z consistent with C₉D₁₂).

• Suppressed ¹H NMR signals proportional to isotopic enrichment; residual proton peaks correspond to the residual undeuterated fraction.

REGULATORY & QUALITY NOTES

• Intended for laboratory and research use only. Not for human or animal administration.

• Manufactured and QC’d according to ResolveMass Laboratories Inc. internal quality procedures. Lot-specific CoAs document compliance with stated purity and isotopic enrichment. For applications requiring specific certifications or extended documentation (e.g., GMP traceability), contact ResolveMass customer support for available options.

 

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