Pentaerythritol tetraoctanoate

Base Information

• Chemical Name: Pentaerythritol tetraoctanoate
• CAS No.: 3008-50-2
• Deprecated CAS: 1465734-59-1,1802711-66-5,1802711-66-5
• Molecular Formula: C37H68 O8
• Molecular Weight: 640.942
• Hs Code.: 2915900090
• European Community (EC) Number: 221-123-8
• UNII: 8CW55ZFK6U
• DSSTox Substance ID: DTXSID00863076
• Nikkaji Number: J106.233F
• Wikidata: Q27270199
• Mol file: 3008-50-2.mol

Synonyms:Pentaerythritol tetracaprylate;Pentaerythritol tetraoctanoate;3008-50-2;pentaerythrityl tetracaprylate;UNII-8CW55ZFK6U;8CW55ZFK6U;2,2-BIS[[(1-OXOOCTYL)OXY]METHYL]-1,3-PROPANEDIYL DIOCTANOATE;EINECS 221-123-8;Octanoic acid, 2,2-bis(((1-oxooctyl)oxy)methyl)-1,3-propanediyl ester;Octanoic acid, 1,1'-(2,2-bis(((1-oxooctyl)oxy)methyl)-1,3-propanediyl) ester;2,2-Bis(((1-oxooctyl)oxy)methyl)-1,3-propanediyl dioctanoate;Octanoic acid, 2,2-bis[[(1-oxooctyl)oxy]methyl]-1,3-propanediyl ester;pentaerythritol octanoate;PEC-8;SCHEMBL33637;DTXSID00863076;Octanoic acid, neopentanetetrayl ester;Q27270199

Chemical Property of Pentaerythritol tetraoctanoate

Chemical Property:

• Vapor Pressure: 2.9E-17mmHg at 25°C
• Boiling Point: 659.5°Cat760mmHg
• Flash Point: 262.2°C
• PSA: 105.20000
• Density: 0.981g/cm³
• LogP: 9.58760
• XLogP3: 11.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 36
• Exact Mass: 640.49141912
• Heavy Atom Count: 45
• Complexity: 625

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
• Use Description: 2,2-bis[[(1-oxooctyl)oxy]methyl]-1,3-propanediyl dioctanoate, often referred to as Bis(2-ethylhexyl) adipate or DEHA, serves various important roles across different fields. In the plastics and polymer industry, it acts as a plasticizer, enhancing the flexibility and durability of plastic materials such as PVC. Its role is pivotal in the production of flexible and resilient products like vinyl flooring, wire insulation, and inflatable structures. In the field of food packaging, DEHA is utilized as a material for food-grade plastic films and containers, where it ensures the safe preservation and transportation of food products. Additionally, in the pharmaceutical industry, DEHA can be employed as an excipient in drug formulations, contributing to the controlled release of medications. Its multifaceted utility underscores its significance in advancing the plastics, food packaging, and pharmaceutical sectors, where it plays a crucial role in improving product properties, food safety, and drug delivery systems.

Technology Process of Pentaerythritol tetraoctanoate

There total 2 articles about Pentaerythritol tetraoctanoate 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%

Pentaerythritol (115-77-5) + Octanoic acid (124-07-2) → pentaerythritol tetracaprylate (3008-50-2)

Guidance literature:

With pyridine; <(chlorosulfinyloxy)methylene>dimethylammonium chloride; In dichloromethane; at 20 ℃; for 6h;

DOI:10.1081/SCC-120006474

Reference yield:

→ pentaerythritol tetracaprylate (3008-50-2)

Guidance literature:

Pentaerythrit, 4Mol Caprylsaeure, (Kochen, p-Toluolsulfonsaeure, Bzl, Toluol od. Xylol);

DOI:10.1021/je60015a035

upstream raw materials:

Pentaerythritol

Octanoic acid

Refernces

• 1、 Wang, Yanan,Lou, Wenjing,Wang, Xiaobo. "A green way to synthesize lubricating ester oils: The esterification of pentaerythrotol with fatty acids at stoichiometric ratio over [BHSO3MMIm]+[HSO4]?/SiO2". . p. 21 - 25. Retrieved 2018/04/05.
• 2、 Kaul, Savita,Kumar, Ajay,Sain, Bir,Gupta. "A simple and convenient one-pot synthesis of fatty acid esters from hindered alcohols using N,N-dimethylchloro-sulfitemethaniminium chloride as dehydrating agent". . p. 2885 - 2891. Retrieved 2007/10/03.