Pentaerythritol tetrahexanoate

Base Information

• Chemical Name: Pentaerythritol tetrahexanoate
• CAS No.: 7445-47-8
• Molecular Formula: C29H52O8
• Molecular Weight: 528.727
• UNII: 2RJA95Y9X4
• Nikkaji Number: J106.232H
• Mol file: 7445-47-8.mol

Synonyms:PENTAERYTHRITOL TETRAHEXANOATE;7445-47-8;pentaerythritol tetracaproate;[3-hexanoyloxy-2,2-bis(hexanoyloxymethyl)propyl] Hexanoate;Pentaerythrityl tetracaproate;SCHEMBL355770;2RJA95Y9X4;Hexanoic acid, 2,2-bis(((1-oxohexyl)oxy)methyl)-1,3-propanediyl ester;FT-0673585;1,1'-[2,2-Bis[[(1-oxohexyl)oxy]methyl]-1,3-propanediyl] dihexanoate;Hexanoic Acid 1,1'-[2,2-Bis[[(1-oxohexyl)oxy]methyl]-1,3-propanediyl] Ester;Hexanoic acid, 1,1'-[2,2-bis[[(1-oxohexyl)oxy]methyl]-1,3-propanediyl] ester

Chemical Property of Pentaerythritol tetrahexanoate

Chemical Property:

• Appearance/Colour: Yellow liquid
• Vapor Pressure: 3.39E-13mmHg at 25°C
• Refractive Index: 1.462
• Boiling Point: 574.4 °C at 760 mmHg
• Flash Point: 235.9 °C
• PSA: 105.20000
• Density: 1.522 g/cm³
• LogP: 6.46680
• Storage Temp.: Refrigerator
• Solubility.: Benzene (Slightly), Chloroform (Slightly), Hexane (Slightly), Methanol (Slightly
• XLogP3: 7.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 28
• Exact Mass: 528.36621861
• Heavy Atom Count: 37
• Complexity: 522

Purity/Quality:

98%Min ^*data from raw suppliers

Pentaerythritol Tetrahexanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCC(=O)OCC(COC(=O)CCCCC)(COC(=O)CCCCC)COC(=O)CCCCC
• Uses: Pentaerythritol Tetrahexanoate (cas# 7445-47-8) is a compound useful in organic synthesis.

Technology Process of Pentaerythritol tetrahexanoate

There total 4 articles about Pentaerythritol tetrahexanoate 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: 98.0%

Pentaerythritol (115-77-5) + hexanoic acid (142-62-1) → pentaerythritol tetracaproate (7445-47-8)

Guidance literature:

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

DOI:10.1081/SCC-120006474

Reference yield: 93.0%

Pentaerythritol (115-77-5) + Hexanoyl chloride (142-61-0) → pentaerythritol tetracaproate (7445-47-8)

Guidance literature:

for 2h; Inert atmosphere; Reflux;

DOI:10.1021/acs.organomet.8b00763

Reference yield:

Pentaerythritol (115-77-5) + hexanoic acid (142-62-1) → O-hexanoyl-pentaerythritol (51690-78-9) + pentaerythritol tetracaproate (7445-47-8) + C17H32O6 + Pentaerythritol tricaproate (42160-79-2)

Guidance literature:

Inert atmosphere; Dean-Stark; Reflux;

DOI:10.1134/S003602442010009X

upstream raw materials:

Pentaerythritol

hexanoic acid

Hexanoyl chloride

Downstream raw materials:

propane

hexane

Pentaerythritol tricaproate

hexanoic acid

Refernces

• 1、 Wang, Yanan,Ma, Rui,Jiang, Cheng,Lou, Wenjing,Wang, Xiaobo. "An efficient catalyst COK-15b for the catalytic synthesis of lubricating ester oils". . p. 28 - 32. Retrieved 2019/01/24.
• 2、 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.