1,4-Cyclohexadiene-1,2-dicarboxylic acid, 3-phenyl-, dimethyl ester

Base Information

Chemical Name:1,4-Cyclohexadiene-1,2-dicarboxylic acid, 3-phenyl-, dimethyl ester
CAS No.:192884-89-2
Molecular Formula:C₁₆H₁₆O₄
Molecular Weight:272.301
Hs Code.:
DSSTox Substance ID:DTXSID50443827
Nikkaji Number:J2.569.594A
Mol file:192884-89-2.mol

Synonyms:1,4-Cyclohexadiene-1,2-dicarboxylic acid, 3-phenyl-, dimethyl ester;192884-89-2;DTXSID50443827;3-Phenyl-1,4-cyclohexadiene-1,2-dicarboxylic acid dimethyl ester

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Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 1,4-Cyclohexadiene-1,2-dicarboxylic acid, 3-phenyl-, dimethyl ester

Chemical Property:

XLogP3:2.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:272.10485899
Heavy Atom Count:20
Complexity:441

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:COC(=O)C1=C(C(C=CC1)C2=CC=CC=C2)C(=O)OC

Technology Process of 1,4-Cyclohexadiene-1,2-dicarboxylic acid, 3-phenyl-, dimethyl ester

There total 3 articles about 1,4-Cyclohexadiene-1,2-dicarboxylic acid, 3-phenyl-, dimethyl ester 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: 96.0%

: 16939-57-4
(E)-buta-1,3-dienylbenzene

: 762-42-5
dimethyl acetylenedicarboxylate

: 192884-89-2,1013643-92-9
dimethyl 3-phenylcyclohexa-1,4-diene-1,2-dicarboxylate

Guidance literature:: In water; at 50 ℃; for 12h; Inert atmosphere;
DOI:10.1039/c7gc03819d

Reference yield:

: 1515-78-2
buta-1,3-dien-1-ylbenzene

: 762-42-5
dimethyl acetylenedicarboxylate

: 192884-89-2,1013643-92-9
dimethyl 3-phenylcyclohexa-1,4-diene-1,2-dicarboxylate

Guidance literature:: In neat (no solvent); at 80 ℃; for 12h; Inert atmosphere;

Reference yield:

: 14371-10-9
(E)-3-phenylpropenal

: 192884-89-2,1013643-92-9
dimethyl 3-phenylcyclohexa-1,4-diene-1,2-dicarboxylate

Guidance literature:: Multi-step reaction with 2 steps

1.1: n-butyllithium / tetrahydrofuran; hexane / 0.25 h / 0 °C / Inert atmosphere

1.2: 0 - 20 °C / Inert atmosphere

2.1: water / 12 h / 50 °C / Inert atmosphere

With n-butyllithium; In tetrahydrofuran; hexane; water; 2.1: |Diels-Alder Cycloaddition;
DOI:10.1039/c7gc03819d