1,3-Cyclohexadiene-1,4-diacetic acid

Base Information

• Chemical Name: 1,3-Cyclohexadiene-1,4-diacetic acid
• CAS No.: 91158-11-1
• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.203
• DSSTox Substance ID: DTXSID801289673
• Mol file: 91158-11-1.mol

Synonyms:1,3-Cyclohexadiene-1,4-diacetic acid;DTXSID801289673;91158-11-1

Chemical Property of 1,3-Cyclohexadiene-1,4-diacetic acid

Chemical Property:

• XLogP3: 0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.07355886
• Heavy Atom Count: 14
• Complexity: 280

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CC(=CC=C1CC(=O)O)CC(=O)O

Technology Process of 1,3-Cyclohexadiene-1,4-diacetic acid

There total 1 articles about 1,3-Cyclohexadiene-1,4-diacetic 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: 97.0%

1,4-Bis(carbomethoxymethylene)cyclohexane (91158-09-7,108999-79-7,108999-81-1) → 1,4-Bis(carboxymethyl)cyclohexa-1,3-diene (91158-11-1)

Guidance literature:

With potassium hydroxide; In methanol; for 1h; Heating;

DOI:10.1021/jo00192a035

Reference yield: 72.0%

methanol (67-56-1) + 1,4-Bis(carboxymethyl)cyclohexa-1,3-diene (91158-11-1) → C12H16O4 (1093613-46-7)

Guidance literature:

With sulfuric acid; for 16h; Inert atmosphere; Reflux;

DOI:10.1021/jo8020506

Reference yield:

1,4-Bis(carboxymethyl)cyclohexa-1,3-diene (91158-11-1) → (4-Chlorocarbonylmethyl-cyclohexa-1,3-dienyl)-acetyl chloride (91158-14-4)

Guidance literature:

With oxalyl dichloride; In chloroform; at 50 ℃; for 2h;

DOI:10.1021/jo00192a035

upstream raw materials:

1,4-Bis(carbomethoxymethylene)cyclohexane

Downstream raw materials:

(4-Chlorocarbonylmethyl-cyclohexa-1,3-dienyl)-acetyl chloride

C₁₂H₁₆O₄