Tricaprylyl citrate

Base Information

• Chemical Name: Tricaprylyl citrate
• CAS No.: 76414-35-2
• Deprecated CAS: 16502-99-1
• Molecular Formula: C₃₀H₅₆O₇
• Molecular Weight: 528.77
• European Community (EC) Number: 881-629-5
• UNII: BXW1GAI4TA
• DSSTox Substance ID: DTXSID30167837
• Nikkaji Number: J261.959H
• Wikidata: Q27274948
• Mol file: 76414-35-2.mol

Synonyms:Tricaprylyl citrate;Trioctyl citrate;Bernel ester TCC;Tri-n-octyl citrate;Citric acid, trioctyl ester;BXW1GAI4TA;UNII-BXW1GAI4TA;76414-35-2;Tricaprylyl citrate [INCI];1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trioctyl ester;Citric acid trioctyl ester;SCHEMBL28058;DTXSID30167837;Q27274948;1,2,3-Propanetricarboxylic acid,2-hydroxy-,trioctyl ester;16502-99-1

Chemical Property of Tricaprylyl citrate

Chemical Property:

• Boiling Point: 239 - 241 °C (2 mmHg)
• PSA: 99.13000
• LogP: 7.20880
• XLogP3: 9.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 29
• Exact Mass: 528.40260412
• Heavy Atom Count: 37
• Complexity: 544

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCC)(C(=O)OCCCCCCCC)O

Technology Process of Tricaprylyl citrate

There total 2 articles about Tricaprylyl 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: 90.0%

octanol (111-87-5) + citric acid (77-92-9,906507-37-7) → tri-n-octyl citrate (76414-35-2)

Guidance literature:

With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20 ℃; for 24h;

Reference yield:

→ tri-n-octyl citrate (76414-35-2)

Guidance literature:

Citronensaeure, Octanol;

upstream raw materials:

octanol

citric acid

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