4,5,6,7-tetrahydro-5-methyl-1,3-Isobenzofurandione

Base Information

• Chemical Name: 4,5,6,7-tetrahydro-5-methyl-1,3-Isobenzofurandione
• CAS No.: 19438-59-6
• Molecular Formula: C9H10O3
• Molecular Weight: 166.177
• DSSTox Substance ID: DTXSID6058712
• Nikkaji Number: J169.040J
• ChEMBL ID: CHEMBL4630649

Synonyms:4,5,6,7-tetrahydro-5-methyl-1,3-Isobenzofurandione;5-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione;19438-59-6;EINECS 251-823-9;SCHEMBL346371;CHEMBL4630649;DTXSID6058712;XJMUIXMLTVKITM-UHFFFAOYSA-N;AKOS006275652;FT-0766851;4-methyl-3,4,5,6-tetrahydrophthalic anhydride;4-methylcyclohexene-1,2-dicarboxylic anhydride;EC 251-823-9;4(R,S)-methylcyclohexene-1,2-dicarboxylic anhydride

Chemical Property of 4,5,6,7-tetrahydro-5-methyl-1,3-Isobenzofurandione

Chemical Property:

• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 166.062994177
• Heavy Atom Count: 12
• Complexity: 288

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC2=C(C1)C(=O)OC2=O

Technology Process of 4,5,6,7-tetrahydro-5-methyl-1,3-Isobenzofurandione

There total 2 articles about 4,5,6,7-tetrahydro-5-methyl-1,3-Isobenzofurandione 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: 37.1%

4-methyl-1,2,3,6-tetrahydrophthalic anhydride (3425-89-6) → 4-methylphthalic anhydride (19438-61-0) + 4-Methyl-Δ1-tetrahydrophthalic anhydride (19438-59-6) + 4-methyl-hexahydrophthalic anhydride (19438-60-9) + 4-Methyl-Δ3-tetrahydrophthalic anhydride (19438-64-3)

Guidance literature:

With hydrogen; aluminium containing platinum black; at 150 ℃; for 2.5h; Product distribution; effect of further catalysts and various catalyst concentration, effect of operation time and temperature;

Reference yield:

cis-3a,4,7,7a-tetrahydro-5-methyl-1,3-isobenzofurandione (1694-82-2) → 4-methylphthalic anhydride (19438-61-0) + 4-Methyl-Δ1-tetrahydrophthalic anhydride (19438-59-6) + 4-methylhexahydrophtalic anhydride (19438-60-9,52020-34-5,52020-35-6,58864-31-6) + (3aS,7aS)-5-Methyl-hexahydro-isobenzofuran-1,3-dione

Guidance literature:

With hydrogen; 5% Ni/Al2O3; at 450 ℃; Product distribution; further catalysts, further temperature;

Reference yield:

4-Methyl-Δ1-tetrahydrophthalic anhydride (19438-59-6) + bromine (7726-95-6) + acetic acid (64-19-7,77671-22-8) → 4-methylphthalic anhydride (19438-61-0)

Guidance literature:

Erhitzen des Reaktionsprodukts auf 210grad;

DOI:10.1021/ja01164a113

upstream raw materials:

4-methyl-1,2,3,6-tetrahydrophthalic anhydride

cis-3a,4,7,7a-tetrahydro-5-methyl-1,3-isobenzofurandione

Downstream raw materials:

4-methylphthalic anhydride

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