4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylic Acid

Base Information

• Chemical Name: 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylic Acid
• CAS No.: 91061-82-4
• Molecular Formula: C10H12O4
• Molecular Weight: 196.203
• DSSTox Substance ID: DTXSID10404292
• Nikkaji Number: J2.849.686I
• Mol file: 91061-82-4.mol

Synonyms:91061-82-4;4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylic Acid;1,4-Cyclohexadiene-1,2-dicarboxylic acid, 4,5-dimethyl-;4,5-dimethyl-1,4-cyclohexadiene-1,2-dicarboxylic acid;SCHEMBL232172;DTXSID10404292;MFCD02185959;AKOS005083413;1R-0056;4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylicAcid

Chemical Property of 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylic Acid

Chemical Property:

• PSA: 74.60000
• LogP: 1.58240
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 196.07355886
• Heavy Atom Count: 14
• Complexity: 326

Purity/Quality:

4,5-Dimethyl-1,4-cyclohexadiene-1,2-dicarboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylic Acid

There total 5 articles about 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylic Acid 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: 89.0%

2,3-dimethyl-buta-1,3-diene (513-81-5) + Acetylenedicarboxylic acid (142-45-0) → 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylic acid (91061-82-4)

Guidance literature:

Acetylenedicarboxylic acid; With (2-bromophenyl)boronic acid; In dichloromethane; at 25 ℃; for 0.166667h; Inert atmosphere;

2,3-dimethyl-buta-1,3-diene; In dichloromethane; at 25 ℃; for 8h; Inert atmosphere;

DOI:10.1016/j.tetlet.2010.04.132

Reference yield: 57.0%

dimethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate (14309-24-1) → 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylic acid (91061-82-4)

Guidance literature:

With lithium hydroxide; In methanol; for 24h;

DOI:10.1021/jf9608534

Reference yield:

2,3-dimethyl-buta-1,3-diene (513-81-5) → 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylic acid (91061-82-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 73 percent / H₂O / 24 h / 60 °C

2: 57 percent / aq. LiOH / methanol / 24 h

With lithium hydroxide; In methanol; water;

DOI:10.1021/jf9608534

upstream raw materials:

4,5-Dimethyl-1,4-cyclohexadien-1,2-dicarbonsaeure-anhydrid

1-methyl-4-nitrosobenzene

2,3-dimethyl-buta-1,3-diene

Acetylenedicarboxylic acid

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