2,2-Bis(hydroxymethyl)butyl octanoate

Base Information

• Chemical Name: 2,2-Bis(hydroxymethyl)butyl octanoate
• CAS No.: 55680-38-1
• Molecular Formula: C14H28 O4
• Molecular Weight: 260.374
• European Community (EC) Number: 259-752-5
• DSSTox Substance ID: DTXSID70204199
• Nikkaji Number: J114.948B
• Wikidata: Q83077646
• Mol file: 55680-38-1.mol

Synonyms:2,2-Bis(hydroxymethyl)butyl octanoate;EINECS 259-752-5;55680-38-1;Octanoic acid,2,2-bis(hydroxymethyl)butyl ester;SCHEMBL187745;DTXSID70204199

Chemical Property of 2,2-Bis(hydroxymethyl)butyl octanoate

Chemical Property:

• Vapor Pressure: 5.38E-06mmHg at 25°C
• Boiling Point: 341.2°Cat760mmHg
• Flash Point: 113.2°C
• PSA: 66.76000
• Density: 1.008g/cm³
• LogP: 2.27110
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 260.19875937
• Heavy Atom Count: 18
• Complexity: 212

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(CC)(CO)CO

Technology Process of 2,2-Bis(hydroxymethyl)butyl octanoate

There total 2 articles about 2,2-Bis(hydroxymethyl)butyl octanoate 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:

1,1,1-tri(hydroxymethyl)propane (77-99-6) + Octanoic acid (124-07-2) → trimethylolpropane caprylate (55680-38-1) + 1-octanoyloxy-2,2-bis-octanoyloxymethyl-butane (4826-87-3) + C22H42O5 (73947-37-2)

Guidance literature:

With tetraethoxy orthosilicate; sulfuric acid; In water; for 3h;

DOI:10.1134/S1070363208090107

Reference yield:

1,1,1-tri(hydroxymethyl)propane (77-99-6) + Octanoic acid (124-07-2) → trimethylolpropane caprylate (55680-38-1)

Guidance literature:

With Candida sp. 99-125 immobilized on a textile membrane; In water; at 40 ℃; for 6h; Neat (no solvent); Enzymatic reaction;

DOI:10.1016/j.molcatb.2011.07.017

upstream raw materials:

1,1,1-tri(hydroxymethyl)propane

Octanoic acid

Refernces

• 1、 Varhadi, Poonam,Kotwal, Mehejabeen,Srinivas. "Zirconium phenyl phosphonate phosphite as a highly active, reusable, solid acid catalyst for producing fatty acid polyol esters". . p. 129 - 136. Retrieved 2013/07/26.
• 2、 -. "SULFUR-CONTAINING SILANE, FILLED ELASTOMERIC COMPOSITIONS CONTAINING SAME AND ARTICLES MADE THEREFROM". Page/Page column 41-42. . Retrieved 2010/04/03.