Trimethylolpropane monooleate

Base Information

• Chemical Name: Trimethylolpropane monooleate
• CAS No.: 4813-60-9
• Deprecated CAS: 162680-68-4
• Molecular Formula: C24H46 O4
• Molecular Weight: 398.627
• European Community (EC) Number: 225-384-9
• UNII: Q20B7T966O
• DSSTox Substance ID: DTXSID3028970
• Nikkaji Number: J262.474E
• Wikidata: Q27286905
• Mol file: 4813-60-9.mol

Synonyms:Trimethylolpropane monooleate;4813-60-9;HEXAGLYCERINE MONOOLEATE;2,2-bis(hydroxymethyl)butyl (Z)-octadec-9-enoate;2,2-Bis(hydroxymethyl)butyl oleate;UNII-Q20B7T966O;Q20B7T966O;EINECS 225-384-9;9-Octadecenoic acid (9Z)-, 2,2-bis(hydroxymethyl)butyl ester;70024-57-6;(Z)-9-Octadecenoic acid 2,2-bis(hydroxymethyl)butyl ester;9-Octadecenoic acid (Z)-, 2,2-bis(hydroxymethyl)butyl ester;2,2-bis(hydroxymethyl)butyl (9Z)-octadec-9-enoate;HEXAGLYCERINEMONOOLEATE;2-Ethyl-2-(hydroxymethyl)-1 3-propanediol monooleate;ADEKA FM 110;2,2-Bis(hydroxymethyl)butyl (9Z)-9-octadecenoate;SCHEMBL1196707;DTXSID3028970;TRIMETHYLOLPROPYL MONOOLEATE;J262.474E;OLEIC ACID, 2,2-BIS(HYDROXYMETHYL)BUTYL ESTER;Q27286905;9-Octadecenoicacid(Z)-,2,2-bis(hydroxymethyl)butylester;TRIMETHYLOLPROPANE ESTER WITH OLEIC ACID (1:1);9-Octadecenoic acid, 2,2-bis(hydroxymethyl)butyl ester, (Z)-;1,3-PROPANEDIOL, 2-ETHYL-2-(HYDROXYMETHYL)-, MONOOLEATE;2-ethyl-3-hydroxy-2-(hydroxymethyl)propyl (9Z)-octadec-9-enoate;OLEIC ACID, ESTER WITH 2-ETHYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIOL

Chemical Property of Trimethylolpropane monooleate

Chemical Property:

• Boiling Point: 487.6°Cat760mmHg
• Flash Point: 148.9°C
• PSA: 66.76000
• Density: 0.956g/cm³
• LogP: 5.94810
• XLogP3: 7.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 21
• Exact Mass: 398.33960994
• Heavy Atom Count: 28
• Complexity: 375

Purity/Quality:

99% ^*data from raw suppliers

1,1,1-(TRIHYDROXYMETHYL)PROPANE MONOOLEATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(CC)(CO)CO
• Isomeric SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CC)(CO)CO

Technology Process of Trimethylolpropane monooleate

There total 5 articles about Trimethylolpropane monooleate 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) + cis-Octadecenoic acid (112-80-1,2027-47-6) → trimethylolpropane monooleate (4813-60-9)

Guidance literature:

With 1.05HO₃P*0.95C₆H₅O₃P^(2-)*0.1H₂O*Zr⁽²⁺⁾; at 180 ℃; for 1h;

DOI:10.1016/j.apcata.2013.04.043

Reference yield:

1,1,1-tri(hydroxymethyl)propane (77-99-6) + cis-Octadecenoic acid (112-80-1,2027-47-6) → trimethylolpropane trioleate (91727-78-5) + trimethylolpropane monooleate (4813-60-9) + trimethylolpropane dioleate (25111-05-1)

Guidance literature:

With Novozyme 435; at 70 ℃; Molecular sieve; Neat (no solvent); Enzymatic reaction;

DOI:10.1039/c2gc35479a

Reference yield:

1,1,1-tri(hydroxymethyl)propane (77-99-6) + cis-Octadecenoic acid (112-80-1,2027-47-6) → trimethylolpropane monooleate (4813-60-9) + trimethylolpropane dioleate (25111-05-1)

Guidance literature:

With Novozyme 435; at 70 ℃; Kinetics; Molecular sieve; Microwave irradiation; Neat (no solvent); Enzymatic reaction;

DOI:10.1039/c2gc35479a

upstream raw materials:

1,1,1-tri(hydroxymethyl)propane

Methyl oleate

cis-Octadecenoic acid

Refernces

• 1、 Kuzminska, Maryna,Backov, Rénal,Gaigneaux, Eric M.. "Complementarity of heterogeneous and homogeneous catalysis for oleic acid esterification with trimethylolpropane over ion-exchange resins". . p. 222 - 225. Retrieved 2015/02/02.
• 2、 Kuzminska, Maryna,Backov, Rénal,Gaigneaux, Eric M.. "Behavior of cation-exchange resins employed as heterogeneous catalysts for esterification of oleic acid with trimethylolpropane". . p. 11 - 16. Retrieved 2015/02/19.