3-Heptyne, 2,2,6,6-tetramethyl-5-methylene-

Base Information

• Chemical Name: 3-Heptyne, 2,2,6,6-tetramethyl-5-methylene-
• CAS No.: 59474-22-5
• Molecular Formula: C12H20
• Molecular Weight: 164.291
• DSSTox Substance ID: DTXSID60474006
• Nikkaji Number: J684.877J
• Wikidata: Q82303753

Synonyms:59474-22-5;3-Heptyne, 2,2,6,6-tetramethyl-5-methylene-;DTXSID60474006

Chemical Property of 3-Heptyne, 2,2,6,6-tetramethyl-5-methylene-

Chemical Property:

• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 164.156500638
• Heavy Atom Count: 12
• Complexity: 229

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Heptyne, 2,2,6,6-tetramethyl-5-methylene-

There total 3 articles about 3-Heptyne, 2,2,6,6-tetramethyl-5-methylene- 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: 22.0%

3,3-Dimethylbut-1-yne (917-92-0) → tert-butylethylene (558-37-2) + (E)-1,4-di-tert-butyl-1-buten-3-yne (28935-77-5,55682-74-1,55976-12-0) + 2,4-di-tert-butyl-1-buten-3-yne (59474-22-5) + 1,2,4-tri-tert-butylbenzene (1459-11-6) + C18H30

Guidance literature:

With [U(N[SiMe₃]₂)₃]; In benzene-d6; at 75 ℃; for 72h; regioselective reaction; Sealed tube;

DOI:10.1021/acs.organomet.5b00455

Reference yield:

3,3-Dimethylbut-1-yne (917-92-0) → tert-butylethylene (558-37-2) + (E)-1,4-di-tert-butyl-1-buten-3-yne (28935-77-5,55682-74-1,55976-12-0) + 2,4-di-tert-butyl-1-buten-3-yne (59474-22-5)

Guidance literature:

With H₂SiEt₂; (η5-C5H5)2U(CH3)2; In benzene-d6; at 100 ℃; for 24h;

DOI:10.1016/S0022-328X(02)02136-8

Reference yield:

3,3-Dimethylbut-1-yne (917-92-0) → 2,4-di-tert-butyl-1-buten-3-yne (59474-22-5) + 1,3,5-Tri-tert-butylbenzene (1460-02-2) + 1,3-Di-tert-butyl-5-[2,2-dimethyl-prop-(E)-ylidene]-cyclopenta-1,3-diene (20061-15-8)

Guidance literature:

With bis(2,6-dimethylphenoxy) dichlorotitanium(IV); LiCCC₄H₉;

DOI:10.1021/ja972306k

upstream raw materials:

3,3-Dimethylbut-1-yne

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