1-Eth-1-ynyl-4-(heptyloxy)benzene

Base Information

• Chemical Name: 1-Eth-1-ynyl-4-(heptyloxy)benzene
• CAS No.: 79887-18-6
• Molecular Formula: C15H20 O
• Molecular Weight: 216.323
• Hs Code.: 2909309090
• DSSTox Substance ID: DTXSID30379392
• Nikkaji Number: J1.008.814C
• Wikidata: Q82169180
• Mol file: 79887-18-6.mol

Synonyms:79887-18-6;1-Eth-1-ynyl-4-(heptyloxy)benzene;1-ethynyl-4-heptoxybenzene;4-N-Heptyloxyphenylacetylene;Benzene,1-ethynyl-4-(heptyloxy)-;1-ETHYNYL-4-(HEPTYLOXY)BENZENE;1-ethynyl-4-heptoxy-benzene;[4-(Heptyloxy)phenyl]ethyne;SCHEMBL948700;DTXSID30379392;MFCD00173875;AKOS015890853;FT-0607718;A839781;J-504582

Chemical Property of 1-Eth-1-ynyl-4-(heptyloxy)benzene

Chemical Property:

• Vapor Pressure: 0.00146mmHg at 25°C
• Boiling Point: 305.7°C at 760 mmHg
• Flash Point: 134.2°C
• PSA: 9.23000
• Density: 0.94g/cm³
• LogP: 4.01710
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 8
• Exact Mass: 216.151415257
• Heavy Atom Count: 16
• Complexity: 205

Purity/Quality:

97% ^*data from raw suppliers

1-ETH-1-YNYL-4-(HEPTYLOXY)BENZENE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCOC1=CC=C(C=C1)C#C

Technology Process of 1-Eth-1-ynyl-4-(heptyloxy)benzene

There total 9 articles about 1-Eth-1-ynyl-4-(heptyloxy)benzene 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: 99.0%

1-heptyloxy-4-[2-(trimethylsilyl)ethynyl]benzene (229645-27-6) → 1-ethynyl-4-(heptyloxy)benzene (79887-18-6)

Guidance literature:

With potassium carbonate; In tetrahydrofuran; methanol; at 20 ℃;

DOI:10.1039/c2jm16002a

Reference yield: 76.0%

4-(p-heptyloxyphenyl)-2-methyl-3-butyn-2-ol (125151-56-6) → 1-ethynyl-4-(heptyloxy)benzene (79887-18-6)

Guidance literature:

With potassium hydroxide; isopropyl alcohol; for 2h; Heating;

DOI:10.1016/j.tet.2008.03.005

Reference yield:

1-Bromoheptane (629-04-9) → 1-ethynyl-4-(heptyloxy)benzene (79887-18-6)

Guidance literature:

Multi-step reaction with 3 steps

1: KOH / ethanol; H₂O

2: triphenylphosphine; triethylamine / bis(triphenylphosphine) palladium dichloride; copper(I) iodide / tetrahydrofuran / 2 h / Heating

3: KOH / toluene / Heating

With potassium hydroxide; triethylamine; triphenylphosphine; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; In tetrahydrofuran; ethanol; water; toluene;

DOI:10.1080/10587250008024803

upstream raw materials:

4-(p-heptyloxyphenyl)-2-methyl-3-butyn-2-ol

1-Bromoheptane

p-Iodophenol

(1-(heptyloxy)-4-iodobenzene)