Methoxychlor-d - ≥98% , CAS No.106031-79-2

CAS: 106031-79-2 Cat. No.: M1454401 Formula: C₁₆H₉D₆Cl₃O₂ Peso molecolare: 351.69

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Panoramica

Methoxychlor-d 6 is the deuterium labeled Methoxychlor.

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Protected from light

Spedito in

Wet ice

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Purezza

≥98%

Nomi e identificatori

• Peso molecolare: 351.69

Application Protocols

Tested applications and recommended dilutions are not specified for this item. Refer to method-specific literature and your laboratory SOPs. General guidance for use as an internal standard:

• Stock preparation: Prepare a gravimetrically verified stock solution in isooctane, hexane, toluene, acetonitrile, or methanol as compatible with your analytical method. Record exact concentration and uncertainty.
• Spiking: Add internal standard to samples prior to extraction (e.g., during QuEChERS salting-out or prior to SPE) to correct for losses. Use matrix-matched calibration with the same internal standard concentration across calibrants and samples.
• Storage of working solutions: Keep in amber glass at 2–8 °C as specified; minimize headspace and avoid repeated freeze–thaw of concentrated stocks.
• Instrument setup: For GC-MS, select SIM ions uniquely identifying the deuterated isotopologue; for LC-MS/MS, optimize MRM transitions to maintain deuterium in product ions. Verify no co-elution with isobaric interferences.

For detailed, validated protocols (extraction, cleanup, chromatographic conditions), consult relevant standard methods (e.g., EPA, ISO, or regional residue testing guidelines) and adapt to your instrumentation.

Biological Roles

Item focus: Methoxychlor-d is a labeled analytical standard; it is not intended for biological use in cells or organisms. Any biological context below pertains to the unlabeled parent compound (methoxychlor) and is provided for scientific background only.

Background (literature, parent compound):

• Class: Organochlorine insecticide, structural analog of DDT with para-methoxy groups.
• Environmental fate: Hydrophobic with high partitioning into organic matter; prone to bioaccumulation and persistent residues in soils/sediments. Undergoes dealkylation/demethylation and dechlorination pathways; metabolites can include phenolic derivatives.
• Biochemical interactions: Reported to interact with endocrine signaling pathways in various model systems (literature). Such information is strictly background and not an instruction for use.

Use of deuterated analogs:

• Tracer studies: Deuterated versions may be used in metabolism and degradation studies to track mass balance and transformation products by MS, distinguishing them from native environmental background levels.

Important note: This product is supplied strictly for research use only and not for exposure to humans or animals. No clinical or in vivo applications are endorsed. Always follow institutional biosafety and chemical safety protocols.

Buffer Applications

Not typically applicable. Methoxychlor-d is a hydrophobic organochlorine standard and is not used to prepare aqueous buffer systems. For analytical purposes, it is generally dissolved in organic solvents (e.g., isooctane, hexane, acetonitrile, methanol) rather than buffered aqueous media. If incorporated into LC workflows that use buffered mobile phases, ensure the stock is prepared in a compatible organic solvent and dilute into the mobile phase just prior to analysis to avoid precipitation or adsorption losses.

Green Alternatives

Perspective: As a deuterated internal standard, Methoxychlor-d itself is not readily replaceable for isotope-dilution quantitation of methoxychlor. However, greener choices can be made in the overall analytical workflow.

Greener considerations and options (general guidance):

• Solvent choice: Prefer acetonitrile over dichloromethane/chloroform where LC-MS is feasible. For GC methods, isooctane or cyclohexane may be preferable to hexane or toluene from a toxicity standpoint, recognizing tradeoffs in volatility and detector compatibility.
• Sample preparation: Apply QuEChERS-based extractions (using buffered ACN) instead of chlorinated solvents; use dispersive SPE cleanups to reduce solvent volumes.
• Miniaturization: Adopt microscale extractions and low-volume autosampler vials to minimize solvent consumption and waste.
• Energy and safety: Work at ambient temperature where possible; use amber vials to avoid photolysis and reduce need for cold-room lighting.

Comparison snapshot (general):

• DCM/chloroform: excellent solubility, rapid evaporation; drawbacks—halogenated waste, toxicity.
• Isooctane/hexane: compatible with GC, lower toxicity than chlorinated solvents; drawbacks—flammability, VOC emissions.
• Acetonitrile: LC-compatible, good extraction with QuEChERS; drawbacks—toxicity and waste management still required.

Bottom line: Retain Methoxychlor-d for accurate isotope-dilution; make greener choices in extraction, cleanup, and chromatographic solvents to lower the method’s environmental footprint.

Pharmaceutical Uses

Not applicable as a pharmaceutical agent. Methoxychlor-d is a deuterated analytical standard intended for research and method development. It is not an excipient, not listed for pharmacopoeial monographs as a drug substance, and not for human or veterinary use. In regulated analytical laboratories, it may be used to support residue testing in raw materials or environmental monitoring by serving as an internal standard in validated methods. Always confirm suitability and compendial status of analytical standards per your quality system and regulatory requirements.

Physical Properties

Item-specific physico-chemical data (this lot):

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.

General/literature properties for the non-deuterated parent (methoxychlor; for context only):

• Physical state: typically a crystalline solid.
• Melting point: ~88–90 °C (literature, parent compound).
• Solubility: low in water; readily soluble in nonpolar and moderately polar organic solvents (e.g., hexane, toluene, dichloromethane, acetone) (literature).
• LogKow: high (hydrophobic organochlorine) (literature values for parent often reported >4), implying strong affinity for organic phases and matrices.

Notes for deuterated analogs:

• Isotopic substitution minimally perturbs bulk properties (mp, solubility) relative to the unlabeled parent; however, exact values for this item are not specified and should be verified on the CoA/Spec Sheet.
• For GC-MS/LC-MS, the deuterium incorporation provides a defined mass shift; retention time is generally close to the unlabeled analyte, with slight shifts possible depending on labeling positions and mobile phase composition.

Quality and Grades

Item-specific grade/purity: Not specified for this item; refer to CoA/Spec Sheet.

What to expect for deuterated reference standards (general guidance):

• Isotopic enrichment: Typically reported as %D and labeling pattern (e.g., ring-d4, OCD3, or d6/d8). These parameters strongly influence mass spectral behavior and should be verified on the CoA for quantitative MS.
• Chemical purity vs. isotopic purity: Two different specifications are relevant. Chemical purity (e.g., ≥98%) refers to impurities/byproducts; isotopic enrichment (e.g., ≥98 atom % D at labeled sites) governs mass shift and signal separation from native analyte. Both are critical for quantitative work.
• Residual unlabeled content: The fraction of non-deuterated methoxychlor present can bias isotope-dilution quantitation if high. Review the detailed isotopologue distribution on the CoA.
• Stabilizers: Not specified for this item; refer to CoA/Spec Sheet. Many organochlorine standards are supplied neat without stabilizer, though some vendors add small amounts of nonreactive solvent. Confirm before use.
• Suitability for GC/LC-MS: Deuterated methoxychlor standards are commonly used as internal standards in residue analysis. For LC-ESI workflows, deuterium at exchangeable positions (e.g., –OD or –ND) can back-exchange; labeling on non-exchangeable aromatic/benzylic positions is preferred.

Recommendation: Document lot-specific purity, isotopic pattern, and any solvents/stabilizers directly from the accompanying Certificate of Analysis.

Reaction and Applications

Primary use-case: As a deuterated analog of methoxychlor, this material is most often employed as an internal standard or tracer in analytical chemistry rather than as a synthetic reagent.

Analytical applications (general, literature-informed):

• Internal standard for GC-MS or LC-MS/MS quantification of methoxychlor in environmental matrices (soil, water, food) and in residue/trace analysis. Isotope-dilution improves accuracy by correcting for extraction recovery, matrix suppression, and instrument variability.
• Surrogate/tracer in method development to optimize extraction (e.g., QuEChERS, SPE) and cleanup steps (GPC/Florisil/Silica).
• Quality control spike for proficiency testing and calibration verification.

Practical tips:

• Add the deuterated standard at the earliest feasible step (pre-extraction) to correct for all subsequent losses.
• Confirm the deuterium labeling pattern is non-exchangeable to prevent back-exchange in aqueous/protic workflows. If labeling includes exchangeable deuterons, restrict exposure to water/alcohols and neutral pH, or prefer GC workflows.
• For GC-MS in SIM mode, select ions corresponding to the labeled isotopologue (M+ mass shifted by total D count). For LC-MS/MS, optimize MRM transitions to unique product ions that retain deuterium labeling.
• Validate linearity and response factor parity between labeled and unlabeled analytes across the relevant concentration range.

Note: This item is not typically used as a reagent in organic synthesis or as a catalyst; its value lies in analytical quantitation and tracing.

Reaction Conditions

Because Methoxychlor-d is generally used as an analytical internal standard rather than a reactant, there are no canonical “reaction conditions” for synthetic transformations of this item. However, the following literature-informed conditions pertain to its analytical handling and to transformation studies of the parent scaffold:

Analytical method conditions (general examples):

• GC-MS (SIM): non-polar column (e.g., 5% phenyl-methylpolysiloxane), oven ramps typical for semi-volatiles (e.g., 100–300 °C), carrier He, injection in splitless mode; monitor m/z corresponding to the deuterated molecular ion/characteristic fragments shifted by the D-label.
• LC-MS/MS: reverse-phase C18 with water/acetonitrile gradient (0.1% formic acid optional); ESI+ or APCI+ depending on response; MRM transitions selected to retain deuterium.

Transformation studies (parent compound, literature context):

• Reductive dechlorination: zero-valent metals or catalytic hydrogenolysis can remove chlorides under anoxic conditions (conditions vary widely; consult specific literature).
• Photolysis: UV exposure can induce dechlorination and O-demethylation; deuterated analogs assist in product identification.

Expected performance: In isotope-dilution methods, recoveries of 70–120% are common depending on matrix and cleanup; precision improves when the internal standard is added pre-extraction. These are general method-performance observations, not specifications for this item.

Always validate conditions in your laboratory and consult the item’s CoA/SDS for constraints.

Safety and Handling

Hazard information for this specific item:

• Signal word: Not specified for this item; refer to SDS.
• H-statements: Not specified for this item; refer to SDS.
• GHS classification/pictograms: Not specified for this item; refer to SDS.

General safety guidance (consult the product SDS for authoritative instructions):

• Likely hazards based on class: methoxychlor is an organochlorine insecticide; deuterated analogs can be harmful if swallowed, inhaled, or absorbed through skin and are often hazardous to the aquatic environment. Treat as toxic and environmentally hazardous. Prevent release to the environment and manage waste as hazardous chemical waste.
• PPE: wear lab coat, nitrile gloves, and splash goggles; handle in a fume hood to avoid inhalation of dust or solvent vapors when preparing solutions.
• Incompatibilities: avoid strong oxidizers and strong bases that may induce degradation; store away from acids that may promote hydrolysis of sensitive moieties. Keep away from light as specified (photolability can occur in some organochlorines).
• First aid (general): if inhaled—move to fresh air; if on skin—wash with soap and water; if in eyes—rinse cautiously with water for several minutes; if ingested—rinse mouth, seek medical attention. Provide SDS to medical personnel.
• Spill/leak: contain solids with inert absorbent; avoid dust generation; collect for disposal via approved hazardous waste pathways.
• Fire: use CO2, dry chemical, or foam; combustion may produce HCl/HCl-containing fumes and other hazardous byproducts; wear SCBA in fire conditions.

Solvent Selection

Context: Methoxychlor and its deuterated analogs are highly hydrophobic organochlorine solids. They are typically handled as stock solutions for analytical workflows.

• Polarity/miscibility (literature, parent compound): Insoluble in water; soluble in nonpolar and moderately polar organics such as hexane, isooctane, toluene, dichloromethane (DCM), chloroform, ethyl acetate, and acetone. Less ideal in highly protic media.
• Typical solvents for standards:
  • GC workflows: isooctane, hexane, toluene, or DCM. Isooctane is favored for stability and low volatility loss during autosampler residence.
  • LC workflows: acetonitrile or methanol-based mobile phases; prepare standards in ACN or MeOH, sometimes with a small toluene/DCM co-solvent if solubility is limiting. Verify compatibility with column and detectors.
• When to choose which solvent:
  • For volatile solvent minimization and better autosampler reproducibility: isooctane or toluene.
  • For QuEChERS and LC-MS/MS methods: acetonitrile aligns with extraction and mobile phase composition.
  • For legacy EPA GC-ECD methods: hexane or isooctane are common carriers.
• Practical tips:
  • Prepare stock solutions gravimetrically to minimize adsorption/volatility bias.
  • Pre-rinse vials with the chosen solvent to passivate surfaces; use amber glass with PTFE-lined caps to reduce loss and photodegradation.
  • Avoid high water content; phase separation can lead to analyte loss to container walls.

Note: Item-specific solubility and stability in particular solvents are not specified for this item; consult the CoA or perform a small-scale compatibility check.

Storage and Reconstitution

Item-specific instructions (from Product Data):

• Storage conditions: Store at 2–8 °C, protected from light.
• Shipped in: Wet ice.

Additional handling guidance (general best practices for organochlorine standards):

• Containers: Store in tightly sealed amber glass vials with PTFE-lined caps to limit photodegradation and adsorption.
• Atmosphere: Keep dry; avoid prolonged exposure to air and humidity. Inert gas (N2 or Ar) headspace can further enhance stability of concentrated stocks.
• Concentrated stocks: Prepare in an appropriate organic solvent (e.g., isooctane, toluene, acetonitrile, or methanol) at a convenient concentration for your method. Record concentration gravimetrically and include uncertainty.
• Working solutions: Prepare fresh as needed. If long-term storage is required, aliquot to minimize freeze–thaw and reduce headspace. Monitor by periodic check standards.
• Light protection: Use amber vials and minimize bench-top light exposure during weighing and solution prep, consistent with the “protected from light” requirement.

Note: Appearance, solvent compatibility limits, stability data, and any stabilizers are not specified for this item; refer to the CoA/Spec Sheet and SDS for lot-specific information. For research use only.

Structure and Identity

Overview: Methoxychlor-d is a deuterium-labeled analog of methoxychlor, supplied for research and analytical applications (e.g., internal standard in residue analysis). Exact isotopic labeling pattern is not specified for this catalog entry.

• Product name: Methoxychlor-d (SKU: M1454401)
• CAS: 106031-79-2
• Category: Life Science research reagent; deuterated reference standard
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.

Structural features (general, literature for unlabeled methoxychlor):

• Parent scaffold: 1,1,1-trichloro-2,2-bis(4-methoxyphenyl)ethane (an organochlorine similar to DDT but with para-methoxy substituents).
• Functional groups: two anisole rings (methoxy-substituted phenyl); a gem-trichloromethyl-bearing benzylic quaternary center.
• Deuteration: For “-d” products, deuterium typically replaces selected hydrogens (aromatic, benzylic, and/or methoxy positions). The exact sites and isotopic enrichment determine mass shifts for MS; these details are item-specific and should be confirmed from the CoA.

2D description in words (parent compound, literature): central quaternary carbon bearing two para-methoxyphenyl substituents and one trichloromethyl group; each phenyl ring carries a methoxy group at the para position relative to the benzylic linkage.

Synthetic Utility

Primary role: analytical standard. Methoxychlor-d is not commonly used as a building block or reagent in preparative organic synthesis.

Where it can be informative in synthesis research (general):

• Mechanistic probes: Deuterium labeling can help elucidate degradation or transformation mechanisms under synthetic or environmental conditions, allowing kinetic isotope effect assessment if labeling occurs at reactive positions.
• Reference for transformation studies: In studies of reductive dechlorination, O-demethylation, or photolytic cleavage on organochlorine scaffolds, the deuterated analog allows unambiguous LC/GC-MS tracking of reactant vs. products.
• Matrix effects benchmarking: When optimizing workup and purification protocols (e.g., solid-phase cleanup, silica/Florisil chromatography) relevant to chlorinated aromatics, a deuterated surrogate can quantify recovery and adsorption losses.

Limitations:

• The compound’s stability and low polarity limit its participation in typical polar or ionic transformations; it is not a convenient synthon for constructing new carbon frameworks.

Conclusion: Consider Methoxychlor-d a tool compound for tracing and quantitation, not as a reagent for bond construction.

Target Specificity

Not applicable. This product is a small-molecule deuterated standard, not a biological binding reagent (e.g., antibody, enzyme, ligand). No antigen, epitope, species reactivity, clone, or isotype information applies.