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

Base Information

• Chemical Name: 1-Eth-1-ynyl-4-(pentyloxy)benzene
• CAS No.: 79887-16-4
• Molecular Formula: C13H16O
• Molecular Weight: 188.269
• Hs Code.: 2909309090
• DSSTox Substance ID: DTXSID10379395
• Nikkaji Number: J2.772.355A
• Wikidata: Q72477831
• Mol file: 79887-16-4.mol

Synonyms:1-eth-1-ynyl-4-(pentyloxy)benzene;79887-16-4;1-ethynyl-4-pentoxybenzene;1-ethynyl-4-(pentyloxy)benzene;4-n-Pentyloxyphenylacetylene;P-Ethynyl(pentyloxy)benzene;4-pentoxyphenylacetylene;1-(4-Pentoxyphenyl)ethyne;4-n-pentyloxy-phenylacetylene;SCHEMBL949228;(4-n-pentyloxyphenyl)acetylene;DTXSID10379395;MKSWQHOPSDCVMS-UHFFFAOYSA-N;MFCD00173877;AKOS005146028;AS-15643;1-Ethynyl-4-(pentyloxy)benzene, AldrichCPR;FT-0607720;D95925;A852240;J-504583

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

Chemical Property:

• Vapor Pressure: 0.011mmHg at 25°C
• Refractive Index: 1.527
• Boiling Point: 271.1 °C at 760 mmHg
• Flash Point: 112.1 °C
• PSA: 9.23000
• Density: 0.96 g/cm³
• LogP: 3.23690
• Storage Temp.: 2-8°C
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 188.120115130
• Heavy Atom Count: 14
• Complexity: 181

Purity/Quality:

99% ^*data from raw suppliers

1-Eth-1-ynyl-4-(pentyloxy)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCOC1=CC=C(C=C1)C#C
• Uses: Intermediates of Liquid Crystals

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

There total 14 articles about 1-Eth-1-ynyl-4-(pentyloxy)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: 93.2%

1-(4-n-pentyloxyphenyl)-2-trimethylsilylacetylene (540492-15-7) → 1-ethynyl-4-(pentyloxy)benzene (79887-16-4)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; for 24h; Inert atmosphere;

DOI:10.1039/d0tc05608a

Reference yield: 90.7%

1-(2,2-dibromovinyl)-4-(pentyloxy)benzene → 1-ethynyl-4-(pentyloxy)benzene (79887-16-4)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 2h; Inert atmosphere;

DOI:10.1080/00397911.2019.1615509

Reference yield:

4-(p-pentyloxyphenyl)-2-methyl-3-butyn-2-ol (125151-55-5) → 1-ethynyl-4-(pentyloxy)benzene (79887-16-4)

Guidance literature:

With sodium hydride; In toluene; paraffin; at 110 ℃; Yield given;

DOI:10.1246/bcsj.63.1020

upstream raw materials:

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

1-(4-n-pentyloxyphenyl)-2-trimethylsilylacetylene

1-Bromopentane

p-Iodophenol

Downstream raw materials:

methyl 4-[5-(4-n-pentyloxyphenyl)isoxazol-3-yl]benzoate

2-[(Z)-2-(4-pentyloxyphenyl)ethenyl]tetrahydrofuran

2-[(E)-2-(4-pentyloxyphenyl)ethenyl]tetrahydrofuran

N-benzyl-3-(4-(pentyloxy)phenyl)-1-p-tolylprop-2-yn-1-amine

Refernces

• 1、 Rao, Pallavi,Hussain, Ismail,Rao, Venkataramanarao,Sen, Saikat,Oruganti, Srinivas. "A concise synthesis of isoxazole-based side chain of Micafungin". . p. 2180 - 2187. Retrieved 2019/06/25.
• 2、 Srinivasa,Hariprasad. "Synthesis of some novel aromatic alkynyl silanes: Mesomorphic characterization of ethynyl-substituted rod-shaped molecules". . p. 17 - 27. Retrieved 2014/01/17.