Diheptyl adipate

Base Information

• Chemical Name: Diheptyl adipate
• CAS No.: 14697-48-4
• Molecular Formula: C20H38 O4
• Molecular Weight: 342.519
• Hs Code.: 2917120090
• European Community (EC) Number: 238-748-7
• UNII: 2M01ZJ4HJB
• DSSTox Substance ID: DTXSID5065809
• Nikkaji Number: J125.431F
• Wikidata: Q27254908
• Mol file: 14697-48-4.mol

Synonyms:Diheptyl adipate;14697-48-4;diheptyl hexanedioate;Hexanedioic acid, diheptyl ester;UNII-2M01ZJ4HJB;Adipic acid, diheptyl ester;2M01ZJ4HJB;EINECS 238-748-7;Hexanedioic acid, 1,6-diheptyl ester;Adipic acid diheptyl ester;SCHEMBL333277;DTXSID5065809;AKOS024354733;Q27254908

Chemical Property of Diheptyl adipate

Chemical Property:

• Vapor Pressure: 7.93E-06mmHg at 25°C
• Boiling Point: 375.2°Cat760mmHg
• Flash Point: 168.2°C
• PSA: 52.60000
• Density: 0.936g/cm³
• LogP: 5.57400
• XLogP3: 6.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 19
• Exact Mass: 342.27700969
• Heavy Atom Count: 24
• Complexity: 272

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCOC(=O)CCCCC(=O)OCCCCCCC

Technology Process of Diheptyl adipate

There total 5 articles about Diheptyl 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: 92.0%

Adipic acid (124-04-9) + n-heptan1ol (111-70-6) → di(n-heptyl) adipate (14697-48-4)

Guidance literature:

With Fe(SO₄)3 * xH₂O; for 0.5h; Heating;

DOI:10.1080/00397919808005956

Reference yield: 76.0%

n-heptan1ol (111-70-6) + carbon monoxide (201230-82-2) + buta-1,3-diene (106-99-0,130983-70-9,29406-96-0,9003-17-2) → di(n-heptyl) adipate (14697-48-4)

Guidance literature:

With palladium(II) trifluoroacetate; toluene-4-sulfonic acid; 1,2-bis[di(t-butyl)phosphinomethyl]benzene; In toluene; at 120 ℃; for 24h; under 30003 Torr; regioselective reaction; Autoclave; Green chemistry;

DOI:10.1002/anie.202015329

Reference yield:

diheptyl-3-ylgalactarate → di(n-heptyl) adipate (14697-48-4)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethyl acetate; for 24h; under 2250.23 Torr;

upstream raw materials:

Adipic acid

n-heptan1ol

meso-galactaric acid

carbon monoxide

Downstream raw materials:

Adipic acid

Refernces

• 1、 Yang, Ji,Liu, Jiawang,Ge, Yao,Huang, Weiheng,Ferretti, Francesco,Neumann, Helfried,Jiao, Haijun,Franke, Robert,Jackstell, Ralf,Beller, Matthias. "Efficient Palladium-Catalyzed Carbonylation of 1,3-Dienes: Selective Synthesis of Adipates and Other Aliphatic Diesters". supporting information. p. 9527 - 9533. Retrieved 2021/03/08.
• 2、 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.