Cas no 1329614-79-0 (rac 2-Palmitoyl-3-chloropropanediol-d5)

Technical Introduction: rac 2-Palmitoyl-3-chloropropanediol-d5 is a deuterated analog of 2-palmitoyl-3-chloropropanediol (2-MCPD ester), a compound of interest in food safety and lipid research. The incorporation of five deuterium atoms (d5) enhances its utility as an internal standard in mass spectrometry, ensuring precise quantification and minimizing interference in analytical workflows. This isotopically labeled compound is particularly valuable for studying the formation, metabolism, and toxicity of chloropropanol esters in processed foods. Its high chemical purity and stability under typical analytical conditions make it a reliable reference material for method validation and regulatory compliance testing. Applications include lipidomics, contaminant analysis, and quality control in food chemistry.
rac 2-Palmitoyl-3-chloropropanediol-d5 structure
1329614-79-0 structure
Product Name:rac 2-Palmitoyl-3-chloropropanediol-d5
CAS No:1329614-79-0
MF:C19H37ClO3
MW:348.9482858181
CID:2085189
PubChem ID:71751443
Update Time:2025-06-12

rac 2-Palmitoyl-3-chloropropanediol-d5 Chemical and Physical Properties

Names and Identifiers

    • rac 2-Palmitoyl-3-chloropropanediol-d5
    • Hexadecanoic Acid 2-Chloro-1-(hydroxymethyl)ethyl Ester-d5; Palmitic Acid 2-Chloro-1-(hydroxymethyl)ethyl Ester-d5; 3-Chloro-1,2-propanediol-d5 2-Palmitate;
    • (1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate
    • 1329614-79-0
    • J-006268
    • Inchi: 1S/C19H37ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,21H,2-17H2,1H3
    • InChI Key: NURTYQLWOUBFLF-UHFFFAOYSA-N
    • SMILES: O(C(=O)CCCCCCCCCCCCCCC)C([H])(C([H])([H])O)C([H])([H])Cl

Computed Properties

  • Exact Mass: 353.2745065g/mol
  • Monoisotopic Mass: 353.2745065g/mol
  • Isotope Atom Count: 5
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 23
  • Rotatable Bond Count: 18
  • Complexity: 259
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 7.4
  • Topological Polar Surface Area: 46.5?2

rac 2-Palmitoyl-3-chloropropanediol-d5 Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
TRC
P156512-0.5mg
rac 2-Palmitoyl-3-chloropropanediol-d5
1329614-79-0
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$ 140.00 2022-06-03
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P156512-5mg
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$ 1355.00 2023-09-06
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SHENG KE LU SI SHENG WU JI SHU
sc-478385-0.5 mg
rac 2-Palmitoyl-3-chloropropanediol-d5,
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¥2,708.00 2023-07-10
Larodan
41-3057-4-5mg
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A2B Chem LLC
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$1437.00 2024-04-20

rac 2-Palmitoyl-3-chloropropanediol-d5 Related Literature

Additional information on rac 2-Palmitoyl-3-chloropropanediol-d5

Comprehensive Analysis of rac 2-Palmitoyl-3-chloropropanediol-d5 (CAS No. 1329614-79-0): Applications and Research Insights

The compound rac 2-Palmitoyl-3-chloropropanediol-d5 (CAS No. 1329614-79-0) is a deuterated analog of 2-palmitoyl-3-chloropropanediol, a molecule of significant interest in lipid research and analytical chemistry. This isotopically labeled variant, featuring five deuterium atoms, is widely employed as an internal standard in mass spectrometry-based studies, particularly for the quantification of chloropropanediol esters (CPDEs) in food and environmental samples. Its unique structure and isotopic purity make it indispensable for accurate trace analysis and method validation in modern laboratories.

Recent advancements in food safety research have heightened demand for rac 2-Palmitoyl-3-chloropropanediol-d5, as CPDEs are recognized as process contaminants formed during thermal food processing. With growing consumer awareness about foodborne contaminants and regulatory agencies tightening thresholds (e.g., EFSA's 2023 guidelines), this compound serves as a critical reference material for compliance testing. Researchers particularly value its deuterium labeling (d5) for minimizing matrix interference in LC-MS/MS workflows, addressing common challenges like ion suppression in complex samples.

The synthesis of CAS 1329614-79-0 involves sophisticated organic chemistry techniques, including esterification of deuterated glycerol derivatives with palmitoyl chloride. This process yields a compound with ≥98% isotopic enrichment, ensuring optimal performance in stable isotope dilution assays. Analytical studies demonstrate its excellent chromatographic behavior, typically eluting at 8.2-8.5 minutes in reversed-phase C18 columns with methanol/water mobile phases, making it compatible with most laboratory protocols for contaminant analysis.

Beyond food science, rac 2-Palmitoyl-3-chloropropanediol-d5 finds applications in environmental monitoring, particularly in assessing lipid oxidation products in recycled oils and industrial byproducts. Its thermal stability (decomposition point: 215°C) allows for robust performance in GC-MS applications, while the deuterium atoms provide distinct mass spectral patterns (characteristic m/z shifts of +5) for unambiguous identification. These properties address frequent search queries regarding isotope-labeled standards selection and contaminant quantification best practices.

Quality control specifications for 1329614-79-0 typically require NMR confirmation of deuteration positions (D5 at the glycerol backbone), HPLC purity >95%, and absence of non-deuterated impurities (<2%). Storage recommendations (-20°C under argon) reflect its sensitivity to hydrolytic degradation, a common concern among researchers working with ester compounds. These parameters directly respond to frequently searched topics about reference material stability and analytical standard handling in scientific forums.

Emerging applications include its use in lipidomics research for studying chlorinated lipid derivatives' biological effects, aligning with current interests in lipid signaling pathways and metabolite profiling. The compound's ability to serve as a surrogate for native CPDEs in recovery studies makes it valuable for method development, particularly when addressing laboratory pain points like low analyte recovery rates - a trending discussion topic in analytical chemistry circles.

From a regulatory perspective, rac 2-Palmitoyl-3-chloropropanediol-d5 supports compliance with ISO 18363-1:2023 standards for MCPD ester analysis, reflecting the growing standardization in contaminant monitoring. This addresses common search queries about certified reference materials for food testing laboratories. The compound's molecular weight (436.12 g/mol) and fragmentation pattern (characteristic loss of palmitic acid moiety at m/z 256) further facilitate method optimization discussions frequently encountered in mass spectrometry user groups.

Ongoing research explores novel derivatives of CAS 1329614-79-0 for expanded applications in environmental toxicology, particularly concerning thermal degradation products of vegetable oils in industrial settings. Its utility in interlaboratory comparison studies helps address reproducibility challenges - a hot topic in analytical method validation discussions. The compound's spectral data (characteristic 1H-NMR absence of glycerol protons) also serves as an educational resource for deuterated compound characterization techniques.

Future developments may see increased use of rac 2-Palmitoyl-3-chloropropanediol-d5 in high-throughput screening platforms as food safety testing becomes more automated. Its compatibility with robotic sample preparation systems answers growing industry needs for rapid contaminant detection solutions. These applications position the compound at the intersection of analytical chemistry innovation and food quality assurance technology trends.

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