1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trihexyl ester

Base Information

• Chemical Name: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trihexyl ester
• CAS No.: 16544-70-0
• Molecular Formula: C24H44 O7
• Molecular Weight: 444.609
• Hs Code.: 2918150000
• DSSTox Substance ID: DTXSID90333950
• Nikkaji Number: J261.957A
• Wikidata: Q82099532
• Mol file: 16544-70-0.mol

Synonyms:16544-70-0;1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trihexyl ester;trihexyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-trihexyl ester;tri-n-hexyl citrate;Citric acid trihexyl ester;SCHEMBL29025;DTXSID90333950;1,2,3-Propanetricarboxylic acid,2-hydroxy-,trihexyl ester

Chemical Property of 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trihexyl ester

Chemical Property:

• PSA: 99.13000
• LogP: 4.86820
• XLogP3: 6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 23
• Exact Mass: 444.30870374
• Heavy Atom Count: 31
• Complexity: 462

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)O

Technology Process of 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trihexyl ester

There total 6 articles about 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trihexyl 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: 97.0%

citric acid anhydride (24555-16-6) + hexan-1-ol (111-27-3) → tri-n-hexyl citrate (16544-70-0)

Guidance literature:

With titanium(IV) isopropylate; at 230 ℃; for 6h; Inert atmosphere;

Reference yield: 88.0%

citric acid (77-92-9,906507-37-7) + hexan-1-ol (111-27-3) → tri-n-hexyl citrate (16544-70-0)

Guidance literature:

With sulfonated graphene; In toluene; at 112 ℃; for 6h;

DOI:10.1039/c4ra11205a

Reference yield:

hexan-1-ol (111-27-3) → tri-n-hexyl citrate (16544-70-0)

Guidance literature:

With tris(2-ethylhexyl)propane-1,2,3-tricarboxylate; at 160 ℃; for 2h; Inert atmosphere;

upstream raw materials:

citric acid

hexan-1-ol

sulfuric acid

Citroflex-4

Downstream raw materials:

n-butyryl tri-n-hexyl citrate

butyric acid

Refernces

• 1、 -. "PLASTICIZER COMPOSITION AND RESIN COMPOSITION INCLUDING THE SAME". Paragraph 0119-0120; 0124. . Retrieved 2021/07/31.
• 2、 -. "Preparation method of citrate". Paragraph 0012. . Retrieved 2016/10/07.