1,3-Benzenedicarboxylic acid, 5-formyl-, dibutyl ester

Base Information

Chemical Name:1,3-Benzenedicarboxylic acid, 5-formyl-, dibutyl ester
CAS No.:856651-56-4
Molecular Formula:C₁₇H₂₂O₅
Molecular Weight:306.359
Hs Code.:
DSSTox Substance ID:DTXSID701253100
Nikkaji Number:J2.196.944C

Synonyms:856651-56-4;1,3-Benzenedicarboxylic acid, 5-formyl-, dibutyl ester;SCHEMBL1802617;DTXSID701253100;1,3-Dibutyl 5-formyl-1,3-benzenedicarboxylate

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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 1,3-Benzenedicarboxylic acid, 5-formyl-, dibutyl ester

Chemical Property:

XLogP3:5
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:11
Exact Mass:306.14672380
Heavy Atom Count:22
Complexity:336

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CCCCOC(=O)C1=CC(=CC(=C1)C=O)C(=O)OCCCC

Technology Process of 1,3-Benzenedicarboxylic acid, 5-formyl-, dibutyl ester

There total 4 articles about 1,3-Benzenedicarboxylic acid, 5-formyl-, dibutyl 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: 87.0%

: 201230-82-2
carbon monoxide

: 56990-02-4
3,5-dibromobenzaldehyde

: 71-36-3
butan-1-ol

: 856651-56-4
3,5-dibutoxycarbonylbenzaldehyde

Guidance literature:: 3,5-dibromobenzaldehyde; butan-1-ol; With palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; N-ethyl-N,N-diisopropylamine; In 5,5-dimethyl-1,3-cyclohexadiene; at 20 ℃; for 1h; Inert atmosphere; Glovebox;

carbon monoxide; In 5,5-dimethyl-1,3-cyclohexadiene; at 120 - 140 ℃; for 12h; under 22801.5 Torr; Autoclave;
DOI:10.1055/a-1587-8859

Reference yield:

: 856651-70-2
5-[1,3]dioxolan-2-yl-isophthalic acid dibutyl ester

: 856651-56-4
3,5-dibutoxycarbonylbenzaldehyde

Guidance literature:: With hydrogenchloride; In tetrahydrofuran; for 1.5h; Heating;
DOI:10.1021/jo047741t

Reference yield:

: 773094-77-2
2-(3,5-dibromophenyl)-1,3-dioxolane

: 856651-56-4
3,5-dibutoxycarbonylbenzaldehyde

Guidance literature:: Multi-step reaction with 2 steps

1: PPh₃; Pd(PPh₃)4; triethylamine / 48 h / 90 °C / 1520 Torr

2: 5.4 g / HCl / tetrahydrofuran / 1.5 h / Heating

With hydrogenchloride; tetrakis(triphenylphosphine) palladium⁽⁰⁾; triethylamine; triphenylphosphine; In tetrahydrofuran;
DOI:10.1021/jo047741t