Glycerol trihexanoate

Base Information

• Chemical Name: Glycerol trihexanoate
• CAS No.: 621-70-5
• Molecular Formula: C21H38 O6
• Molecular Weight: 386.529
• Hs Code.: 2917190090
• European Community (EC) Number: 210-701-5
• NSC Number: 406885
• UNII: EZ1Y9R895Y
• DSSTox Substance ID: DTXSID4060737
• Nikkaji Number: J53.998H
• Wikidata: Q27146921
• Mol file: 621-70-5.mol

Synonyms:tricaproin

Chemical Property of Glycerol trihexanoate

Chemical Property:

• Appearance/Colour: CLEAR COLORLESS LIQUID
• Vapor Pressure: 1.36E-07mmHg at 25°C
• Melting Point: -60℃
• Refractive Index: n20/D 1.442
• Boiling Point: 429.8 °C at 760 mmHg
• Flash Point: 180.2 °C
• PSA: 78.90000
• Density: 1.001 g/cm³
• LogP: 4.72550
• Storage Temp.: −20°C
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 20
• Exact Mass: 386.26683893
• Heavy Atom Count: 27
• Complexity: 382

Purity/Quality:

98%,99%, ^*data from raw suppliers

Tricaproin ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
• Uses: Tricaproin is used as a delivery system for Paclitaxel (P132500) which is an anticancer agent.

Technology Process of Glycerol trihexanoate

There total 3 articles about Glycerol trihexanoate 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: 94.0%

glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0) + hexanoic acid (142-62-1) → hexanoic acid, 1,2,3-propanetriyl ester (621-70-5)

Guidance literature:

With sulfonated charcoal; In benzene; for 7h; Heating;

Reference yield:

glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0) + hexanoic acid (142-62-1) → 2,3-dihydroxypropyl hexanoate (502-53-4) + 2-hexanoyloxy-propane-1,3-diol (70916-55-1) + O,O-1,2-dihexanoylglycerol (17598-91-3,75685-80-2) + hexanoic acid, 1,2,3-propanetriyl ester (621-70-5) + hexanoic acid 3-hexanoyloxy-2-hydroxypropyl ester (17598-92-4)

Guidance literature:

With Nafion silica-13 nanocomposite;

DOI:10.1002/cssc.201300146

Reference yield:

→ hexanoic acid, 1,2,3-propanetriyl ester (621-70-5)

Guidance literature:

upstream raw materials:

glycerol

hexanoic acid

Downstream raw materials:

hexan-1-ol

hexan-1-amine

dihexylamine

hexanenitrile

Refernces

• 1、 -. "METHOD FOR THE PREPARATION OF TRIGLYCERIDES OF MEDIUM-CHAIN LENGTH FATTY ACIDS". Paragraph 0043. . Retrieved 2013/09/12.
• 2、 Lie Ken Jie, Marcel S.F.,Lam. "1H-Nuclear magnetic resonance spectroscopic studies of saturated, acetylenic and ethylenic triacylglycerols". . p. 155 - 171. Retrieved 2007/10/03.