Cas no 79887-13-1 (1-Eth-1-ynyl-4-(octyl)benzene)

1-Eth-1-ynyl-4-(octyl)benzene is an aromatic compound featuring an ethynyl group and a linear octyl chain attached to a benzene ring. This structure imparts unique physicochemical properties, making it useful in organic synthesis and material science applications. The octyl chain enhances solubility in nonpolar solvents, while the ethynyl group provides a reactive site for further functionalization, such as cross-coupling reactions or polymerization. Its stability and tailored reactivity make it a valuable intermediate for designing liquid crystals, polymers, or advanced organic frameworks. The compound's defined molecular architecture ensures consistent performance in research and industrial settings, particularly where controlled hydrophobicity and conjugation are required.
1-Eth-1-ynyl-4-(octyl)benzene structure
1-Eth-1-ynyl-4-(octyl)benzene structure
Product Name:1-Eth-1-ynyl-4-(octyl)benzene
CAS No:79887-13-1
MF:C16H22
MW:214.345884799957
MDL:MFCD00173881
CID:60147
PubChem ID:2775127
Update Time:2025-05-22

1-Eth-1-ynyl-4-(octyl)benzene Chemical and Physical Properties

Names and Identifiers

    • 1-Ethynyl-4-octylbenzene
    • 1-Ethynyl-4-octyl-benzene
    • 4-N-OCTYLPHENYLACETYLENE
    • p-Ethynyloctylbenzene
    • (4-octylphenyl)acetylene
    • 1-Eth-1-ynyl-4-octylbenzene
    • 4-octylphenyacetylene
    • 1-Eth-1-ynyl-4-(octyl)benzene
    • FPSPMWQTTQJAGI-UHFFFAOYSA-N
    • AKOS015890846
    • p-n-octylphenylacetylene
    • 4-octylphenylacetylene
    • FT-0607722
    • AB91833
    • 79887-13-1
    • DTXSID50379399
    • MFCD00173881
    • CS-0326373
    • DB-005091
    • G66126
    • MDL: MFCD00173881
    • Inchi: 1S/C16H22/c1-3-5-6-7-8-9-10-16-13-11-15(4-2)12-14-16/h2,11-14H,3,5-10H2,1H3
    • InChI Key: FPSPMWQTTQJAGI-UHFFFAOYSA-N
    • SMILES: C(CCCC)CCCC1C=CC(C#C)=CC=1

Computed Properties

  • Exact Mass: 214.17200
  • Monoisotopic Mass: 214.172150702g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 7
  • Complexity: 199
  • 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: Colorless or yellow liquid.
  • Density: 0.89
  • Boiling Point: 299°C at 760 mmHg
  • Flash Point: 128.9°C
  • Refractive Index: 1.505
  • PSA: 0.00000
  • LogP: 4.57090
  • Solubility: Not determined

1-Eth-1-ynyl-4-(octyl)benzene Customs Data

  • HS CODE:2902909090
  • Customs Data:

    China Customs Code:

    2902909090

    Overview:

    2902909090. Other aromatic hydrocarbons. VAT:17.0%. Tax refund rate:9.0%. Regulatory conditions:nothing. MFN tariff:2.0%. general tariff:30.0%

    Declaration elements:

    Product Name, component content

    Summary:

    2902909090 other aromatic hydrocarbons.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:2.0%.General tariff:30.0%

1-Eth-1-ynyl-4-(octyl)benzene Pricemore >>

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Additional information on 1-Eth-1-ynyl-4-(octyl)benzene

Comprehensive Guide to 1-Eth-1-ynyl-4-(octyl)benzene (CAS No. 79887-13-1): Properties, Applications, and Market Insights

1-Eth-1-ynyl-4-(octyl)benzene (CAS No. 79887-13-1) is an organic compound belonging to the class of alkyl-substituted aromatic hydrocarbons. This compound features a benzene ring substituted with an octyl group at the para position and an ethynyl group at the ortho position. Its unique molecular structure makes it valuable in various industrial and research applications, particularly in the fields of liquid crystals, organic electronics, and specialty polymers.

The growing interest in advanced materials and sustainable chemistry has led to increased research into compounds like 1-Eth-1-ynyl-4-(octyl)benzene. Scientists and manufacturers are exploring its potential in next-generation display technologies, such as OLEDs (Organic Light-Emitting Diodes) and flexible electronics. The compound's ability to influence molecular alignment and optical properties makes it particularly interesting for these applications.

From a chemical perspective, 1-Eth-1-ynyl-4-(octyl)benzene exhibits several notable characteristics. The octyl chain provides solubility in organic solvents, while the ethynyl group offers reactivity for further chemical modifications. This combination of properties makes the compound versatile for synthetic chemistry applications, where it can serve as a building block for more complex molecular structures.

Recent trends in green chemistry have sparked interest in developing more efficient synthesis routes for 1-Eth-1-ynyl-4-(octyl)benzene. Researchers are investigating catalytic methods and solvent-free reactions to reduce environmental impact while maintaining high yields. These developments align with the broader industry shift toward sustainable chemical production and reduced waste generation.

The commercial availability of 1-Eth-1-ynyl-4-(octyl)benzene has expanded in recent years, with suppliers offering various purity grades to meet different application requirements. When sourcing this compound, buyers should consider factors such as purity specifications, packaging options, and regulatory compliance. The market for such specialty chemicals continues to grow, driven by demand from electronics manufacturers and material science researchers.

Quality control is paramount when working with 1-Eth-1-ynyl-4-(octyl)benzene. Analytical techniques such as HPLC (High-Performance Liquid Chromatography), GC-MS (Gas Chromatography-Mass Spectrometry), and NMR spectroscopy are commonly employed to verify purity and structural integrity. These methods ensure the compound meets the stringent requirements of advanced material applications.

Storage and handling of 1-Eth-1-ynyl-4-(octyl)benzene require standard organic chemical precautions. The compound should be kept in airtight containers away from strong oxidizers and direct sunlight. Proper ventilation and personal protective equipment should be used when handling the material in laboratory or industrial settings.

Looking to the future, 1-Eth-1-ynyl-4-(octyl)benzene is poised to play a significant role in emerging technologies. Its potential applications in organic photovoltaics, smart materials, and molecular electronics make it a compound worth watching in the coming years. As research continues to uncover new properties and applications, we can expect to see expanded use of this versatile chemical building block.

For researchers and industry professionals seeking detailed technical information about 1-Eth-1-ynyl-4-(octyl)benzene, comprehensive safety data sheets and technical specifications are available from reputable suppliers. These documents provide essential information about physical properties, handling procedures, and regulatory status, ensuring safe and effective use of the compound in various applications.

The synthesis and application of 1-Eth-1-ynyl-4-(octyl)benzene represent an exciting area of materials chemistry. As industries continue to demand high-performance materials with tailored properties, compounds like this will remain at the forefront of chemical innovation. Whether you're working in academic research or industrial development, understanding the properties and potential of this compound can open new possibilities in your work.

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