1,4,5,8-Tetrahydro-4a,8a-naphthalenedicarboxylic acid

Base Information

• Chemical Name: 1,4,5,8-Tetrahydro-4a,8a-naphthalenedicarboxylic acid
• CAS No.: 3642-04-4
• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.241
• NSC Number: 100967
• UNII: 9HF7QCI9IN
• DSSTox Substance ID: DTXSID00229057
• Wikidata: Q83109243

Synonyms:1,4,5,8-Tetrahydro-4a,8a-naphthalenedicarboxylic acid;78388-31-5;NSC100967;9HF7QCI9IN;NSC 100967;NSC-100967;4a,8a-Naphthalenedicarboxylic acid, 1,4,5,8-tetrahydro-;cis-1,4,5,8-Tetrahydro-4a,8a-naphthalenedicarboxylic acid;1,4,5,8-tetrahydronaphthalene-4a,8a-dicarboxylic acid;4a,8a-Naphthalenedicarboxylic acid, 1,4,5,8-tetrahydro-, cis-;3642-04-4;UNII-9HF7QCI9IN;NCIOpen2_007015;DTXSID00229057;AKOS022654388

Chemical Property of 1,4,5,8-Tetrahydro-4a,8a-naphthalenedicarboxylic acid

Chemical Property:

• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 222.08920892
• Heavy Atom Count: 16
• Complexity: 338

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C=CCC2(C1(CC=CC2)C(=O)O)C(=O)O

Technology Process of 1,4,5,8-Tetrahydro-4a,8a-naphthalenedicarboxylic acid

There total 2 articles about 1,4,5,8-Tetrahydro-4a,8a-naphthalenedicarboxylic 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:

buta-1,3-diene (106-99-0,130983-70-9,29406-96-0,9003-17-2) + Acetylenedicarboxylic acid (142-45-0) → 1,4,4a,5,8,8a-hexahydronaphthalene-cis-4a,8a-dicarboxylic acid (3642-04-4)

Guidance literature:

With sodium carbonate; Yield given. Multistep reaction; 1.) dioxane, 140 deg C, 20 h, 2.) 75 deg C, 2 h;

DOI:10.1021/ja00352a036

Reference yield:

→ 1,4,4a,5,8,8a-hexahydronaphthalene-cis-4a,8a-dicarboxylic acid (3642-04-4)

Guidance literature:

With sodium carbonate;

Reference yield: 100.0%

1,4,4a,5,8,8a-hexahydronaphthalene-cis-4a,8a-dicarboxylic acid (3642-04-4) + dimethyl sulfate (77-78-1) → dimethyl 1,4,4a,5,8,8a-hexahydronaphhtalene-cis-4a,8a-dicarboxylate (3846-07-9)

Guidance literature:

With potassium carbonate; In acetonitrile; for 3h;

DOI:10.1021/ja00102a020

upstream raw materials:

buta-1,3-diene

Acetylenedicarboxylic acid

Downstream raw materials:

Bicyclo<4.4.0>deca-3,8-dien-1,6-dicarbonsaeureanhydrid

dimethyl 1,4,4a,5,8,8a-hexahydronaphhtalene-cis-4a,8a-dicarboxylate

phthalic anhydride

12-hydroxy-11-oxotricyclo<4.4.2.0^1,6>dodeca-3,8-diene

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