Butyryl trihexyl citrate

Base Information

• Chemical Name: Butyryl trihexyl citrate
• CAS No.: 82469-79-2
• Molecular Formula: C₂₈H₅₀O₈
• Molecular Weight: 514.7
• European Community (EC) Number: 413-890-4,619-746-9
• UNII: M4974DI70C
• DSSTox Substance ID: DTXSID0047535
• Nikkaji Number: J862.297C
• Wikidata: Q27283477
• ChEMBL ID: CHEMBL3185537
• Mol file: 82469-79-2.mol

Synonyms:BTHC;butyl-n-trihexyl-citrate;butyryl-n-trihexylcitrate

Chemical Property of Butyryl trihexyl citrate

Chemical Property:

• Vapor Pressure: 5.25E-11mmHg at 25°C
• Melting Point: -55oC(lit.)
• Refractive Index: n20/D 1.448(lit.)
• Boiling Point: 522.3ºC at 760 mmHg
• Flash Point: 213.9 ºC
• PSA: 105.20000
• Density: 1.019 g/cm³
• LogP: 6.21920
• XLogP3: 7.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 27
• Exact Mass: 514.35056855
• Heavy Atom Count: 36
• Complexity: 589

Purity/Quality:

98%,99%, ^*data from raw suppliers

Trihexyl O-Butyrylcitrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Butyryl trihexyl citrate

There total 2 articles about Butyryl trihexyl citrate 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:

butanoic acid anhydride (106-31-0) + tri-n-hexyl citrate (16544-70-0) → n-butyryl tri-n-hexyl citrate (82469-79-2) + butyric acid (107-92-6)

Guidance literature:

With sulfuric acid; at 90 - 110 ℃; for 2h; Product distribution / selectivity;

Reference yield:

butanoic acid anhydride (106-31-0) + tri-n-hexyl citrate (16544-70-0) → n-butyryl tri-n-hexyl citrate (82469-79-2)

Guidance literature:

hypophosphorous acid; Product distribution / selectivity;

upstream raw materials:

butanoic acid anhydride

tri-n-hexyl citrate

Refernces