Dibenzyl suberate

Base Information

• Chemical Name: Dibenzyl suberate
• CAS No.: 42413-23-0
• Molecular Formula: C22H26O4
• Molecular Weight: 354.446
• European Community (EC) Number: 255-811-4
• DSSTox Substance ID: DTXSID7068392
• Nikkaji Number: J309.917B
• Wikidata: Q81995115
• Mol file: 42413-23-0.mol

Synonyms:Dibenzyl suberate;42413-23-0;Octanedioic acid, bis(phenylmethyl) ester;EINECS 255-811-4;Octanedioic acid, 1,8-bis(phenylmethyl) ester;Suberic acid dibenzyl ester;octanedioic acid dibenzyl ester;DTXSID7068392;SCHEMBL10621313

Chemical Property of Dibenzyl suberate

Chemical Property:

• Vapor Pressure: 4.19E-09mmHg at 25°C
• Boiling Point: 472.7°Cat760mmHg
• Flash Point: 232°C
• Density: 1.1g/cm³
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 354.18310931
• Heavy Atom Count: 26
• Complexity: 357

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COC(=O)CCCCCCC(=O)OCC2=CC=CC=C2

Technology Process of Dibenzyl suberate

There total 7 articles about Dibenzyl suberate 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: 83.0%

octane-1,8-dioic acid (505-48-6) + benzyl alcohol (100-51-6,185532-71-2) → octanedioic acid dibenzyl ester (42413-23-0)

Guidance literature:

With C₁₆H₂₅N₃O₂S; In n-heptane; for 48h; Reflux; Molecular sieve;

DOI:10.1021/acscatal.9b01959

Reference yield: 79.0%

(E)-2-bromobut-2-ene (3017-71-8) + benzyl 4-bromobutanoate (126430-46-4) → (E,E)-3,4-dimethylhexa-2,4-diene (18265-39-9) + (Z)-2-Butene (590-18-1) + octanedioic acid dibenzyl ester (42413-23-0) + benzyl butanoate (103-37-7) + (E)-benzyl 5-methylhept-5-enoate (1365610-69-0)

Guidance literature:

With pyridine; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 4,4'-Dimethoxy-2,2'-bipyridin; NiI₂*3.5H₂O; sodium iodide; zinc; at 20 - 60 ℃; for 22h; chemoselective reaction;

DOI:10.1021/ja301769r

Reference yield: 66.0%

(Z)-2-Bromo-2-butene (3017-68-3) + benzyl 4-bromobutanoate (126430-46-4) → trans-2-Butene (624-64-6) + octanedioic acid dibenzyl ester (42413-23-0) + benzyl butanoate (103-37-7) + (Z,Z)-3,4-dimethylhexa-2,4-diene (21293-01-6) + (Z)-benzyl 5-methylhept-5-enoate (1365610-70-3)

Guidance literature:

With pyridine; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 4,4'-Dimethoxy-2,2'-bipyridin; NiI₂*3.5H₂O; sodium iodide; zinc; at 20 - 60 ℃; for 20h; chemoselective reaction;

DOI:10.1021/ja301769r

upstream raw materials:

glutaric acid monobenzyl ester

sodium methylate

octane-1,8-dioic acid

benzyl alcohol

Downstream raw materials:

octane-1,8-dioic acid