1,3,5-Trimethyl-1,4-cyclohexadiene

Base Information

• Chemical Name: 1,3,5-Trimethyl-1,4-cyclohexadiene
• CAS No.: 4074-23-1
• Molecular Formula: C9H14
• Molecular Weight: 122.21
• Hs Code.: 2902199090
• DSSTox Substance ID: DTXSID10448676
• Nikkaji Number: J284.108H
• Mol file: 4074-23-1.mol

Synonyms:1,3,5-TRIMETHYL-1,4-CYCLOHEXADIENE;4074-23-1;1,3,5-trimethylcyclohexa-1,4-diene;1,4-Cyclohexadiene, 1,3,5-trimethyl-;DTXSID10448676;MFCD04974021;AKOS025295303

Chemical Property of 1,3,5-Trimethyl-1,4-cyclohexadiene

Chemical Property:

• Boiling Point: 149.565 °C at 760 mmHg
• Flash Point: 28.861 °C
• PSA: 0.00000
• Density: 0.82 g/cm³
• LogP: 2.91880
• Water Solubility.: Insoluble in water.
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 122.109550447
• Heavy Atom Count: 9
• Complexity: 143

Purity/Quality:

99% ^*data from raw suppliers

TRIMETHYLCYCLOHEXADIENE ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C=C(CC(=C1)C)C

Technology Process of 1,3,5-Trimethyl-1,4-cyclohexadiene

There total 4 articles about 1,3,5-Trimethyl-1,4-cyclohexadiene 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%

1,3,5-trimethyl-benzene (108-67-8) → 1,3,5-trimethylcyclohexane-1,4-diene (4074-23-1)

Guidance literature:

With lithium chloride; tert-butyl alcohol; In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; for 53h; Electrolysis;

DOI:10.1002/1099-0690(200212)2002:23<4037::AID-EJOC4037>3.0.CO;2-3

Reference yield:

ethanol (64-17-5) + ammonia (7664-41-7) + 1,3,5-trimethyl-benzene (108-67-8) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 1,3,5-trimethylcyclohexane-1,4-diene (4074-23-1) + 1,3,5-trimethylcyclohexene (3643-64-9)

Guidance literature:

DOI:10.1021/ja01523a042

Reference yield:

methanol (67-56-1) + ammonia (7664-41-7) + 1,3,5-trimethyl-benzene (108-67-8) → 1,3,5-trimethylcyclohexane-1,4-diene (4074-23-1)

Guidance literature:

at -60 ℃;

upstream raw materials:

1,3,5-trimethyl-benzene

methanol

ammonia

ethanol

Downstream raw materials:

1,1'-ethylidenebis-benzene

1,3,5-trimethyl-benzene

1,3,5-trimethylcyclohexane

(mesitylene)osmium dichloride

Refernces

• 1、 Landais, Yannick,Zekri, Elisabeth. "Desymmetrisation and ring opening of cyclohexa-1,4-dienes. An access to highly functionalised cyclic and acyclic systems". . p. 6547 - 6551. Retrieved 2007/10/03.