Dimethyl 5-(allyloxy)isophthalate

Base Information

• Chemical Name: Dimethyl 5-(allyloxy)isophthalate
• CAS No.: 21368-39-8
• Molecular Formula: C13H14O5
• Molecular Weight: 250.251
• DSSTox Substance ID: DTXSID90448917
• Wikidata: Q82268127
• Mol file: 21368-39-8.mol

Synonyms:21368-39-8;Dimethyl 5-(allyloxy)isophthalate;dimethyl 5-allyloxy-isophthalate;1,3-Benzenedicarboxylic acid, 5-(2-propenyloxy)-, dimethyl ester;Dimethyl 5-prop-2-enoxybenzene-1,3-dicarboxylate;1,3-DIMETHYL 5-(PROP-2-EN-1-YLOXY)BENZENE-1,3-DICARBOXYLATE;starbld0000659;SCHEMBL644117;DTXSID90448917;RSLUFPUYQPGPNC-UHFFFAOYSA-N;WAA36839;AKOS037646985;AS-71813;5-Allyloxy-isophthalic acid dimethyl ester;CS-0047727;D72129

Chemical Property of Dimethyl 5-(allyloxy)isophthalate

Chemical Property:

• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 250.08412354
• Heavy Atom Count: 18
• Complexity: 289

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=CC(=C1)OCC=C)C(=O)OC

Technology Process of Dimethyl 5-(allyloxy)isophthalate

There total 2 articles about Dimethyl 5-(allyloxy)isophthalate 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: 100.0%

Dimethyl 5-hydroxyisophthalate (13036-02-7) + allyl bromide (106-95-6) → dimethyl 5-(prop-2-en-1-yloxy)benzene-1,3-dicarboxylate (21368-39-8)

Guidance literature:

With potassium carbonate; In acetone; Heating / reflux;

Reference yield:

5-Hydroxyisophthalic acid (618-83-7) → dimethyl 5-(prop-2-en-1-yloxy)benzene-1,3-dicarboxylate (21368-39-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / SOCl₂ / 1.5 h / Heating

2: 98 percent / K₂CO₃ / acetone / 3 h / Heating

With thionyl chloride; potassium carbonate; In acetone;

DOI:10.1016/S0040-4020(97)00651-0

Reference yield: 100.0%

dimethyl 5-(prop-2-en-1-yloxy)benzene-1,3-dicarboxylate (21368-39-8) → dimethyl 4-allyl-5-hydroxyisophthalate (177957-72-1)

Guidance literature:

at 205 ℃; for 20h; Temperature; Sealed tube;

upstream raw materials:

Dimethyl 5-hydroxyisophthalate

allyl bromide

5-Hydroxyisophthalic acid

Downstream raw materials:

dimethyl 4-allyl-5-hydroxyisophthalate

3-(allyloxy)-5-(methoxycarbonyl)benzoic acid

5-allyloxo-1,3-benzenediacarboxylic acid

[5-(prop-2-en-1-yloxy)benzene-1,3-diyl]dimethanol