Cas no 202480-74-8 (1,2-Propylene-d6 Carbonate)

1,2-Propylene-d6 Carbonate is a deuterated analog of propylene carbonate, where six hydrogen atoms are replaced with deuterium, enhancing its utility in NMR spectroscopy and mechanistic studies. The isotopic labeling provides distinct spectral properties, allowing for precise tracking in reaction pathways and solvent interactions. Its high chemical purity and stability make it suitable for use in electrochemical applications, including lithium-ion battery research, where deuterated solvents can improve performance analysis. Additionally, its low volatility and high dielectric constant contribute to its effectiveness as a polar aprotic solvent in synthetic chemistry. The compound is particularly valuable in isotopic labeling experiments and advanced material science investigations.
1,2-Propylene-d6 Carbonate structure
1,2-Propylene-d6 Carbonate structure
Product Name:1,2-Propylene-d6 Carbonate
CAS No:202480-74-8
MF:C4H6O3
MW:108.125611782074
CID:254051
PubChem ID:45040293
Update Time:2025-06-08

1,2-Propylene-d6 Carbonate Chemical and Physical Properties

Names and Identifiers

    • 1,3-Dioxolan-2-one-4,4,5-d3,5-(methyl-d3)- (9CI)
    • 1,2-Propylene-d6 Carbonate
    • 1,2-Propylene-d6 Car
    • Propylene-d6 Carbonate
    • 4-Methyl-1,3-dioxolan-2-one-d6
    • 4-(~2~H_3_)Methyl(~2~H_3_)-1,3-dioxolan-2-one
    • 1,2-Propylene carbonate, (D6, 98%)
    • HY-W032349S
    • 4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one
    • DTXSID10662178
    • 4, 4, 5-trideuterio-5-(trideuteriomethyl)-1, 3-dioxolan-2-one
    • 1,2-Propylene carbonate-d6
    • AKOS030241725
    • CS-0129283
    • J-013148
    • 202480-74-8
    • D99235
    • 1,2-Propylene-d6 carbonate, 98 atom % D, 98% (CP)
    • MFCD00142486
    • 1,3-Dioxolan-2-one-4,4,5-d3, 5-(methyl-d3)- (9CI)
    • (+/-)-1,2-Propylene-d6 Carbonate
    • DB-309559
    • 4-((2)H?)METHYL((2)H?)-1,3-DIOXOLAN-2-ONE
    • MDL: MFCD00142486
    • Inchi: 1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3/i1D3,2D2,3D
    • InChI Key: RUOJZAUFBMNUDX-LIDOUZCJSA-N
    • SMILES: O1C(=O)OC([2H])([2H])C1([2H])C([2H])([2H])[2H]

Computed Properties

  • Exact Mass: 108.06900
  • Monoisotopic Mass: 108.069
  • Isotope Atom Count: 6
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 7
  • Rotatable Bond Count: 0
  • Complexity: 88.9
  • 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: _0.4
  • Topological Polar Surface Area: 35.5A^2

Experimental Properties

  • Color/Form: colorless liquid
  • Density: 1.239
  • Boiling Point: 115-116°C/Oil Pump
  • Flash Point: 135.257 °C
  • PSA: 35.53000
  • LogP: 0.54170

1,2-Propylene-d6 Carbonate Pricemore >>

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1,2-Propylene-d6 Carbonate Related Literature

Additional information on 1,2-Propylene-d6 Carbonate

Professional Introduction to 1,2-Propylene-d6 Carbonate (CAS No. 202480-74-8)

1,2-Propylene-d6 Carbonate, chemically designated as carbonate diester of 1,2-propanediol-d6, is a specialized isotopic labeled compound with significant applications in the field of analytical chemistry, pharmaceutical research, and material science. This compound, identified by the CAS number 202480-74-8, is distinguished by its deuterated version of 1,2-propanediol, which replaces hydrogen atoms with deuterium (D), resulting in a molecular structure that aids in high-resolution NMR spectroscopy and other advanced analytical techniques. The introduction of deuterium atoms not only enhances the precision of structural elucidation but also minimizes interference from protiated (non-deuterated) compounds during experimental analysis.

The CAS number 202480-74-8 provides a unique identifier for this chemical entity, ensuring consistency and accuracy in scientific literature and industrial applications. 1,2-Propylene-d6 Carbonate is particularly valuable in the pharmaceutical industry where it serves as an internal standard or reference material for the synthesis and characterization of complex drug molecules. Its isotopic purity enhances the reliability of analytical data obtained from techniques such as Nuclear Magnetic Resonance (NMR) spectroscopy, Mass Spectrometry (MS), and Infrared (IR) spectroscopy.

In recent years, advancements in drug discovery and development have underscored the importance of isotopically labeled compounds like 1,2-Propylene-d6 Carbonate. The integration of deuterium-labeled intermediates into synthetic pathways has been shown to improve metabolic stability and pharmacokinetic profiles of therapeutic agents. For instance, studies have demonstrated that incorporating deuterium atoms into drug molecules can lead to increased bioavailability and reduced susceptibility to enzymatic degradation. This has opened new avenues for designing next-generation pharmaceuticals with enhanced efficacy and prolonged duration of action.

The structure of 1,2-propylene-d6 Carbonate consists of a carbonate group linked to two deuterated hydroxyl groups derived from 1,2-propanediol-d6. This configuration makes it an ideal candidate for studying reaction mechanisms involving alcoholysis or esterification processes. Researchers utilize this compound to develop and optimize synthetic protocols for complex organic molecules, ensuring minimal side reactions and high yields. The deuterated label also aids in tracing the fate of intermediates during multi-step syntheses, providing critical insights into reaction pathways.

From an industrial perspective, 1,2-Propylene-d6 Carbonate is employed in quality control processes to verify the purity and identity of pharmaceutical products. Its high isotopic purity ensures that analytical results are free from contamination or interference from non-deuterated impurities. This is particularly crucial in regulatory compliance scenarios where accurate characterization of drug substances is mandatory for market approval.

Recent research has also explored the potential applications of 1,2-Propylene-d6 Carbonate in polymer chemistry. Deuterium-labeled carbonate esters can serve as monomers or modifiers to enhance the properties of polymeric materials. For example, incorporating these isotopically labeled compounds into polymer backbones can improve thermal stability or hydrolytic resistance under specific conditions. Such modifications are essential for developing advanced materials suitable for demanding industrial applications.

The synthesis of 1,2-Propylene-d6 Carbonate typically involves the reaction between 1,2-propanediol-d6 and carbon dioxide under controlled conditions. Catalysts such as transition metal complexes or solid acid bases are often employed to facilitate the formation of carbonate esters efficiently. The choice of catalyst impacts reaction kinetics and product selectivity, making it a critical parameter in large-scale production.

In conclusion, 1,2-Propylene-d6 Carbonate (CAS No. 202480-74-8) is a versatile isotopically labeled compound with broad utility across multiple scientific disciplines. Its role in pharmaceutical research underscores its importance in developing innovative therapeutic agents with improved properties. As analytical techniques continue to evolve, the demand for high-purity labeled compounds like this one is expected to grow further. The ongoing exploration of its applications in polymer chemistry and other emerging fields highlights its potential as a foundational material for next-generation technologies.

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