1-Ethynyl-3-isopropylbenzene

Base Information

• Chemical Name: 1-Ethynyl-3-isopropylbenzene
• CAS No.: 75659-51-7
• Molecular Formula: C₁₁H₁₂
• Molecular Weight: 144.216
• European Community (EC) Number: 867-873-5
• DSSTox Substance ID: DTXSID701297582
• Mol file: 75659-51-7.mol

Synonyms:1-ethynyl-3-(propan-2-yl)benzene;1-ethynyl-3-isopropylbenzene;75659-51-7;1-ethynyl-3-propan-2-ylbenzene;DTXSID701297582;1-Ethynyl-3-(1-methylethyl)benzene;AKOS012332748;benzene, 1-ethynyl-3-(1-methylethyl)-;EN300-1828929;A1-15459;1-ETHYNYL,3-ISOPROPYL-BENZENE (3-ISOPROPYL-PHENYLACETYLENE)

Chemical Property of 1-Ethynyl-3-isopropylbenzene

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 144.093900383
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 1-Ethynyl-3-isopropylbenzene

There total 5 articles about 1-Ethynyl-3-isopropylbenzene 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:

C14H20Si → 1-ethynyl-3-isopropyl-benzene (75659-51-7)

Guidance literature:

With tetrabutyl ammonium fluoride; acetic acid; In tetrahydrofuran; at 0 - 20 ℃; for 2h; Inert atmosphere;

Reference yield:

1-bromo-3-isopropylbenzene (5433-01-2) → 1-ethynyl-3-isopropyl-benzene (75659-51-7)

Guidance literature:

Multi-step reaction with 3 steps

1: lithium; diethyl ether / anschliessend Erwaermen mit Acetaldehyd

2: acetic acid anhydride / Erhitzen des Reaktionsprodukts auf 425-450grad

3: diethyl ether; bromine / Behandeln des Reaktionsprodukts mit NaNH₂ in NH₃

With diethyl ether; bromine; acetic anhydride; lithium;

DOI:10.4039/Ent133333-3

Reference yield:

3-isopropyl-styrene (19789-34-5) → 1-ethynyl-3-isopropyl-benzene (75659-51-7)

Guidance literature:

With diethyl ether; bromine; Behandeln des Reaktionsprodukts mit NaNH₂ in NH₃;

DOI:10.4039/Ent133333-3

upstream raw materials:

3-isopropyl-styrene

1-bromo-3-isopropylbenzene

1-bromo-3-isopropenylbenzene

1-(3-isopropyl-phenyl)-ethanol