Cas no 116598-94-8 (Benzene,1,4-di(methyl-13C)- (9CI))

Benzene,1,4-di(methyl-13C)- (9CI) is a stable isotope-labeled compound where two methyl groups on the benzene ring are enriched with carbon-13 (13C). This labeling enhances its utility in nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS), providing precise tracking in metabolic and mechanistic studies. The 13C enrichment ensures minimal interference with natural isotopic distributions, improving signal clarity in analytical applications. Its symmetrical structure and isotopic purity make it valuable for research in organic chemistry, pharmaceuticals, and biochemistry, particularly for investigating reaction pathways or molecular interactions. The compound is synthesized under controlled conditions to maintain high isotopic and chemical purity.
Benzene,1,4-di(methyl-13C)- (9CI) structure
116598-94-8 structure
Product Name:Benzene,1,4-di(methyl-13C)- (9CI)
CAS No:116598-94-8
MF:C8H10
MW:108.150311946869
CID:131307
PubChem ID:16213272
Update Time:2025-11-06

Benzene,1,4-di(methyl-13C)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Benzene,1,4-di(methyl-13C)- (9CI)
    • 1,4-Dimethyl-13C2-benzene
    • P-XYLENE-ALPHA,ALPHA'-13C2
    • 1,4-bis[(13C)methyl]benzene
    • p-xylene-13c2(dimethyl-13c2)
    • p-Xylene-(dimethyl-13C2)
    • 1,4-Dimethyl-13C2-benzene, p-Xylene-α,αμ-13C2
    • P-XYLENE-ALPHA,ALPHA'-13C2, 99 ATOM % 13 C
    • DTXSID50583833
    • 1,4-Bis[(~13~C)methyl]benzene
    • 116598-94-8
    • J-003459
    • P-XYLENE-ALPHA,ALPHA/'-13C2
    • p-Xylene-(dimethyl-13C2), 99 atom % 13C
    • p-Xylene-alpha,alpha-13c2,99 atom % 13 c
    • p-Xylene-dimethyl-13C2
    • 1,4-di((113C)methyl)benzene
    • Inchi: 1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3/i1+1,2+1
    • InChI Key: URLKBWYHVLBVBO-ZDOIIHCHSA-N
    • SMILES: C1([13CH3])C=CC([13CH3])=CC=1

Computed Properties

  • Exact Mass: 108.084959990g/mol
  • Monoisotopic Mass: 108.084959990g/mol
  • Isotope Atom Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 8
  • Rotatable Bond Count: 0
  • Complexity: 48.4
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing
  • Topological Polar Surface Area: 0?2

Experimental Properties

  • Color/Form: Not determined
  • Density: 0.882?g/mL?at 25?°C
  • Melting Point: 12-13?°C(lit.)
  • Boiling Point: 138?°C(lit.)
  • Flash Point: 77?°F
  • Refractive Index: n20/D 1.495(lit.)
  • Solubility: Not determined

Benzene,1,4-di(methyl-13C)- (9CI) Security Information

  • Hazardous Material transportation number:UN1307 - class 3 - PG 3 - Xylenes
  • WGK Germany:3
  • Hazard Category Code: 10-20/21/22-36/37/38
  • Safety Instruction: 16-26-36
  • Hazardous Material Identification: Xn

Benzene,1,4-di(methyl-13C)- (9CI) Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
XI GE MA AO DE LI QI ( SHANG HAI ) MAO YI Co., Ltd.
486310-1G
Benzene,1,4-di(methyl-13C)- (9CI)
116598-94-8
1g
¥16405.95 2023-12-05
SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd.
SA02096-1g
Benzene,1,4-di(methyl-13C)- (9CI)
116598-94-8 99% (CP)
1g
¥20898.0 2024-07-19

Benzene,1,4-di(methyl-13C)- (9CI) Related Literature

Additional information on Benzene,1,4-di(methyl-13C)- (9CI)

Benzene, 1,4-Di(Methyl-13C>) (CAS No. 116598-94-8)

Benzene, 1,4-di(methyl-13C>), also known by its CAS registry number 116598-94-8, is a synthetic organic compound with a unique structure and properties that make it valuable in various scientific and industrial applications. This compound is a derivative of benzene, a well-known aromatic hydrocarbon, with two methyl groups substituted at the 1 and 4 positions of the benzene ring. The methyl groups are specifically enriched with carbon-13 (13C), which adds an additional layer of utility in certain analytical techniques and research applications.

The synthesis of Benzene, 1,4-di(methyl-13C>) involves advanced organic chemistry techniques, often utilizing catalytic processes to ensure high purity and isotopic enrichment. The compound's structure is characterized by its planar aromatic ring system, which contributes to its stability and reactivity under specific conditions. The presence of the methyl groups at the para positions (positions 1 and 4) imparts unique electronic properties, making it a subject of interest in both academic research and industrial development.

Recent studies have highlighted the importance of Benzene, 1,4-di(methyl-13C>) in the field of materials science, particularly in the development of novel materials for electronic applications. Researchers have explored its potential as a precursor for synthesizing advanced carbon-based materials, such as graphene derivatives and carbon nanotubes. The isotopic enrichment with 13C has proven advantageous in these studies, as it allows for precise tracking and characterization of the compound's behavior during synthesis and transformation processes.

In addition to its role in materials science, Benzene, 1,4-di(methyl-13C>) has found applications in drug discovery and pharmacology. Its structure serves as a valuable template for designing bioactive molecules with specific pharmacokinetic properties. Recent advancements in medicinal chemistry have leveraged the compound's unique reactivity to develop potential drug candidates targeting various therapeutic areas, including cancer treatment and neurodegenerative diseases.

The environmental impact of Benzene, 1,4-di(methyl-13C>) has also been a topic of interest in recent research. Studies have investigated its biodegradation pathways under different environmental conditions, providing insights into its potential persistence in ecosystems. These findings are crucial for assessing the compound's safety profile and ensuring its responsible use in industrial settings.

In conclusion, Benzene, 1,4-di(methyl-13C>) (CAS No. 116598-94-8) is a versatile compound with significant implications across multiple scientific disciplines. Its unique structure and isotopic enrichment make it an invaluable tool for advancing research in materials science, pharmacology, and environmental studies. As ongoing investigations continue to uncover new applications and insights into its properties, this compound remains at the forefront of scientific innovation.

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