1-Ethynyl-4-heptylbenzene

Base Information

• Chemical Name: 1-Ethynyl-4-heptylbenzene
• CAS No.: 79887-12-0
• Molecular Formula: C15H20
• Molecular Weight: 200.324
• Hs Code.: 2902909090
• DSSTox Substance ID: DTXSID00379400
• Nikkaji Number: J3.074.825E
• Wikidata: Q72481470
• Mol file: 79887-12-0.mol

Synonyms:1-ethynyl-4-heptylbenzene;79887-12-0;4-heptylphenylacetylene;1-ethynyl-4-heptyl-benzene;AMY1611;DTXSID00379400;MFCD00173882;AKOS015890845;AB91831;CS-0455912;FT-0607766;J-504619

Chemical Property of 1-Ethynyl-4-heptylbenzene

Chemical Property:

• Vapor Pressure: 0.00604mmHg at 25°C
• Refractive Index: 1.507
• Boiling Point: 281.5 °C at 760 mmHg
• Flash Point: 117.4 °C
• PSA: 0.00000
• Density: 0.9 g/cm³
• LogP: 4.18080
• Storage Temp.: 2-8°C
• XLogP3: 6.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 7
• Exact Mass: 200.156500638
• Heavy Atom Count: 15
• Complexity: 187

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC1=CC=C(C=C1)C#C

Technology Process of 1-Ethynyl-4-heptylbenzene

There total 4 articles about 1-Ethynyl-4-heptylbenzene 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:

1-(1,1-dichloro-ethyl)-4-heptyl-benzene → 1-ethynyl-4-heptylbenzene (79887-12-0)

Guidance literature:

With potassium tert-butylate; In dimethyl sulfoxide; at 70 ℃;

DOI:10.1039/b208923h

Reference yield:

heptylbenzene (1078-71-3) → 1-ethynyl-4-heptylbenzene (79887-12-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 99 percent / AlCl₃ / CH₂Cl₂ / 0 - 20 °C

2: PCl₅ / 20 °C

3: 15.5 g / t-BuOK / dimethylsulfoxide / 70 °C

With aluminium trichloride; phosphorus pentachloride; potassium tert-butylate; In dichloromethane; dimethyl sulfoxide;

DOI:10.1039/b208923h

Reference yield:

4'-heptylacetophenone (37593-03-6) → 1-ethynyl-4-heptylbenzene (79887-12-0)

Guidance literature:

Multi-step reaction with 2 steps

1: PCl₅ / 20 °C

2: 15.5 g / t-BuOK / dimethylsulfoxide / 70 °C

With phosphorus pentachloride; potassium tert-butylate; In dimethyl sulfoxide;

DOI:10.1039/b208923h

upstream raw materials:

4'-heptylacetophenone

heptylbenzene

C₁₈H₂₈Si

Downstream raw materials:

2,3,6,7,10,11-Hexakis<(4-heptylphenyl)ethinyl>triphenylen

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

4-(4-heptylphenylethynyl)phenol

5-((4-heptylphenyl)ethynyl)-2,2-dimethyl-4H-benzo[d][1,3]dioxin-4-one

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