1,3-Hexadiene, 2-(dimethylethyl)-5,5-dimethyl-, (E)-

Base Information

• Chemical Name: 1,3-Hexadiene, 2-(dimethylethyl)-5,5-dimethyl-, (E)-
• CAS No.: 35505-57-8
• Molecular Formula: C12H22
• Molecular Weight: 166.307
• DSSTox Substance ID: DTXSID201233715
• Nikkaji Number: J961.128B,J798.024H
• Mol file: 35505-57-8.mol

Synonyms:1,3-Hexadiene, 2-(dimethylethyl)-5,5-dimethyl-, (E)-;22833-90-5;35505-57-8;DTXSID201233715;2-tert-Butyl-5,5-dimethyl-1,3-hexadiene;(3E)-2-tert-Butyl-5,5-dimethyl-1,3-hexadiene;3-Heptene, 2,2,6,6-tetramethyl-5-methylene-, (E)-

Chemical Property of 1,3-Hexadiene, 2-(dimethylethyl)-5,5-dimethyl-, (E)-

Chemical Property:

• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 166.172150702
• Heavy Atom Count: 12
• Complexity: 181

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
• Isomeric SMILES: CC(C)(C)/C=C/C(=C)C(C)(C)C

Technology Process of 1,3-Hexadiene, 2-(dimethylethyl)-5,5-dimethyl-, (E)-

There total 3 articles about 1,3-Hexadiene, 2-(dimethylethyl)-5,5-dimethyl-, (E)- 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: 27.0%

<(E)-3,3-dimethyl-1-butenyl>mercuric chloride (36525-02-7,79178-05-5) + cyclohexene (110-83-8) → 2-tert-butyl-5,5-dimethyl-hexa-1,3t-diene (35505-57-8) + trans,trans-2,2,7,7-tetramethylocta-3,5-diene (22430-49-5) + 3-<(E)-3,3-dimethyl-1-butenyl>cyclohexene (115562-32-8)

Guidance literature:

With lithium tetrachloropalladate(II); triethylamine; In tetrahydrofuran; at -78 - 23 ℃;

DOI:10.1021/jo00253a026

Reference yield: 14.0%

<(E)-3,3-dimethyl-1-butenyl>mercuric chloride (36525-02-7,79178-05-5) → 2-tert-butyl-5,5-dimethyl-hexa-1,3t-diene (35505-57-8) + trans,trans-2,2,7,7-tetramethylocta-3,5-diene (22430-49-5) + 3-<(E)-3,3-dimethyl-1-butenyl>cyclohexene (115562-32-8)

Guidance literature:

With lithium tetrachloropalladate(II); triethylamine; cyclohexene; In tetrahydrofuran; at -78 - 23 ℃;

DOI:10.1021/jo00253a026

Reference yield:

3,3-dimethyl-butan-2-one (75-97-8) → 3,3-dimethyl-2-butanol (464-07-3,20281-91-8) + 2-tert-butyl-5,5-dimethyl-hexa-1,3t-diene (35505-57-8) + 2,2,5,6,6-pentamethyl-heptan-3-one (14705-56-7) + 1,3,5-Tri-tert-butylbenzene (1460-02-2)

Guidance literature:

at 200 ℃; und Behandeln des Reaktionsgemisches mit verd.wss.Schwefelsaeure;

DOI:10.1021/ja01638a019 DOI:10.1021/ja01615a041

upstream raw materials:

<(E)-3,3-dimethyl-1-butenyl>mercuric chloride

cyclohexene

3,3-dimethyl-butan-2-one

Downstream raw materials:

formic acid

trimethylpyruvic acid

Trimethylacetic acid

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