Di-sec-butyl adipate

Base Information

• Chemical Name: Di-sec-butyl adipate
• CAS No.: 38447-22-2
• Molecular Formula: C14H26 O4
• Molecular Weight: 258.358
• Hs Code.: 2917120090
• European Community (EC) Number: 253-936-9
• NSC Number: 58632
• DSSTox Substance ID: DTXSID20865916
• Nikkaji Number: J121.805K
• Mol file: 38447-22-2.mol

Synonyms:Di-sec-butyl adipate;Hexanedioic acid, bis(1-methylpropyl) ester;38447-22-2;EINECS 253-936-9;AI3-32693;dibutan-2-yl hexanedioate;NCIOpen2_002625;Di(sec-butyl) hexanedioate #;SCHEMBL10554751;Adipic acid di(sec-butyl) ester;DTXSID20865916;NSC58632;NSC 58632;NSC-58632

Chemical Property of Di-sec-butyl adipate

Chemical Property:

• Vapor Pressure: 0.00364mmHg at 25°C
• Boiling Point: 281.1°Cat760mmHg
• Flash Point: 122.6°C
• PSA: 52.60000
• Density: 0.966g/cm³
• LogP: 3.23020
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 258.18310931
• Heavy Atom Count: 18
• Complexity: 224

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Esters, Other
• Canonical SMILES: CCC(C)OC(=O)CCCCC(=O)OC(C)CC

Technology Process of Di-sec-butyl adipate

There total 2 articles about Di-sec-butyl adipate 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:

carbon monoxide (201230-82-2) + buta-1,3-diene (106-99-0,130983-70-9,29406-96-0,9003-17-2) + iso-butanol (78-92-2,15892-23-6) → di-sec-butyl adipate (38447-22-2)

Guidance literature:

With palladium(II) trifluoroacetate; HeMaRaphos; toluene-4-sulfonic acid; In toluene; at 120 ℃; for 24h; under 30003 Torr; regioselective reaction;

DOI:10.1126/science.aaz1293

Reference yield:

Adipic acid (124-04-9) + iso-butanol (78-92-2,15892-23-6) → di-sec-butyl adipate (38447-22-2)

Guidance literature:

With sulfuric acid; benzene;

upstream raw materials:

Adipic acid

iso-butanol

carbon monoxide

buta-1,3-diene

Refernces

• 1、 Yang, Ji,Liu, Jiawang,Neumann, Helfried,Franke, Robert,Jackstell, Ralf,Beller, Matthias. "Direct synthesis of adipic acid esters via palladium-catalyzed carbonylation of 1,3-dienes". . p. 1514 - 1517. Retrieved 2020/01/08.