1-Ethynyl-4-octylbenzene

Base Information

• Chemical Name: 1-Ethynyl-4-octylbenzene
• CAS No.: 79887-13-1
• Molecular Formula: C16H22
• Molecular Weight: 214.351
• Hs Code.: 2902909090
• DSSTox Substance ID: DTXSID50379399
• Nikkaji Number: J1.502.860B
• Wikidata: Q72497667
• Mol file: 79887-13-1.mol

Synonyms:1-ethynyl-4-octylbenzene;79887-13-1;1-Eth-1-ynyl-4-(octyl)benzene;P-ETHYNYLOCTYLBENZENE;4-octylphenylacetylene;p-n-octylphenylacetylene;DTXSID50379399;FPSPMWQTTQJAGI-UHFFFAOYSA-N;MFCD00173881;AKOS015890846;AB91833;CS-0326373;FT-0607722

Chemical Property of 1-Ethynyl-4-octylbenzene

Chemical Property:

• Vapor Pressure: 0.00217mmHg at 25°C
• Boiling Point: 299°C at 760 mmHg
• Flash Point: 128.9°C
• PSA: 0.00000
• Density: 0.89g/cm³
• LogP: 4.57090
• Storage Temp.: 2-8°C
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 8
• Exact Mass: 214.172150702
• Heavy Atom Count: 16
• Complexity: 199

Purity/Quality:

99% ^*data from raw suppliers

1-Ethynyl-4-octylbenzene 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC1=CC=C(C=C1)C#C

Technology Process of 1-Ethynyl-4-octylbenzene

There total 6 articles about 1-Ethynyl-4-octylbenzene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 88.0%

4-n-octyliodobenzene (133826-41-2) + trimethylsilylacetylene (1066-54-2) → 1-ethynyl-4-octylbenzene (79887-13-1)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; triethylamine; copper(l) chloride; at 60 ℃; for 18h;

DOI:10.1002/ejoc.200701114

Reference yield: 84.0%

4-n-Octyl-β,β'-dibromostyrene (166964-89-2) → 1-ethynyl-4-octylbenzene (79887-13-1)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 3h;

DOI:10.1248/cpb.53.100

Reference yield: 61.0%

CH3(CH2)7C6H4CCSi(CH3)3 (340038-96-2) → 1-ethynyl-4-octylbenzene (79887-13-1)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran;

DOI:10.1021/ma901912t

upstream raw materials:

4-n-Octyl-β,β'-dibromostyrene

4-octylbenzaldehyde

4-n-octyliodobenzene

trimethylsilylacetylene

Downstream raw materials:

1-((2R,4S,5R)-4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-(4-octyl-phenylethynyl)-1H-pyrimidine-2,4-dione

(E)-2-(4-octylphenyl)-vinylboronic acid

Au⁽¹⁺⁾*CCC₆H₄C₈H₁₇^(1-)=Au(CCC₆H₄C₈H₁₇)

[Re(2,2'-bipyridine)(C_.ident.C-C₆H₄-C₈H₁₇-4)]

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