1-Ethynyl-4-(2-methylpropyl)benzene

Base Information

• Chemical Name: 1-Ethynyl-4-(2-methylpropyl)benzene
• CAS No.: 132464-91-6
• Molecular Formula: C12H14
• Molecular Weight: 158.243
• Hs Code.: 2902900000
• DSSTox Substance ID: DTXSID601293187
• Nikkaji Number: J3.504.138I
• Mol file: 132464-91-6.mol

Synonyms:1-ethynyl-4-(2-methylpropyl)benzene;132464-91-6;1-ethynyl-4-isobutylbenzene;4'-Isobutyl phenylacetylene;4-isobutylphenylacetylene;Benzene, 1-ethynyl-4-(2-methylpropyl)-;1-Ethynyl-4-isobutyl-benzene;HKKHYMVLZLMRPQ-UHFFFAOYSA-N;DTXSID601293187;AKOS015963387;CS-0237505;EN300-1845251;A1-15457

Chemical Property of 1-Ethynyl-4-(2-methylpropyl)benzene

Chemical Property:

• Boiling Point: 219.2±19.0 °C(Predicted)
• PSA: 0.00000
• Density: 0.91±0.1 g/cm3(Predicted)
• LogP: 2.79130
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 158.109550447
• Heavy Atom Count: 12
• Complexity: 162

Purity/Quality:

97% ^*data from raw suppliers

1-Ethynyl-4-isobutyl-benzene 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1=CC=C(C=C1)C#C

Technology Process of 1-Ethynyl-4-(2-methylpropyl)benzene

There total 13 articles about 1-Ethynyl-4-(2-methylpropyl)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: 98.0%

1-(2,2-dibromovinyl)-4-isobutylbenzene (142521-09-3) → 4'-isobutyl phenylacetylene (132464-91-6)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 1h;

DOI:10.1021/acs.jmedchem.8b01567

Reference yield: 71.0%

cyano(4-isobutylphenyl)methyl diethylphosphate → 4'-isobutyl phenylacetylene (132464-91-6)

Guidance literature:

With trimethylsilylazide; In toluene; for 2h; Reflux;

DOI:10.1021/acs.joc.7b00346

Reference yield: 62.0%

5-[azido(4-isobutylphenyl)methyl]-1H-tetrazole → 5-(4-isobutylphenyl)-1H-1,2,3-triazole + 4'-isobutyl phenylacetylene (132464-91-6)

Guidance literature:

With pyridine; In N,N-dimethyl-formamide; at 150 ℃; for 1h; Microwave irradiation;

DOI:10.1021/acs.joc.7b00346

upstream raw materials:

4-sec-butyl-1-iodobenzene

1-(4-isobutyl-phenyl)-ethanone

1-(2,2-dibromovinyl)-4-isobutylbenzene

4-(2-methyl-1-propyl)benzaldehyde

Downstream raw materials:

ibuprofen

3-(4'-isobutylphenyl)propionic acid

4-isobutyl-α,α-difluoroethylbenzene

C₃₁H₄₁NO₄