Hexyl gallate

Base Information

• Chemical Name: Hexyl gallate
• CAS No.: 1087-26-9
• Molecular Formula: C13H18O5
• Molecular Weight: 254.283
• Hs Code.: 2918290000
• DSSTox Substance ID: DTXSID20431397
• Nikkaji Number: J308.975D
• ChEMBL ID: CHEMBL273804
• Mol file: 1087-26-9.mol

Synonyms:Hexyl gallate;Hexyl 3,4,5-trihydroxybenzoate;1087-26-9;Gallic acid hexyl ester;SCHEMBL36232;Hexyl3,4,5-trihydroxybenzoate;CHEMBL273804;DTXSID20431397;DQHJNOHLEKVUHU-UHFFFAOYSA-N;AKOS040733376;MS-23580;HY-135652;CS-0113693

Chemical Property of Hexyl gallate

Chemical Property:

• Melting Point: 92 °C
• Boiling Point: 465.9±40.0 °C(Predicted)
• PKA: 7.96±0.25(Predicted)
• PSA: 86.99000
• Density: 1.239±0.06 g/cm3(Predicted)
• LogP: 2.54050
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 254.11542367
• Heavy Atom Count: 18
• Complexity: 244

Purity/Quality:

97% ^*data from raw suppliers

Hexylgallate 99.89% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

Technology Process of Hexyl gallate

There total 8 articles about Hexyl gallate 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: 99.0%

hexyl 3,4,5-tribenzyloxybenzoate (408338-03-4) → n-hexyl gallate (1087-26-9)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethyl acetate; at 20 ℃; atmospheric pressure;

DOI:10.1016/j.bmc.2008.07.063

Reference yield: 98.0%

3,4,5-trihydroxybenzoic acid (149-91-7) + hexan-1-ol (111-27-3) → n-hexyl gallate (1087-26-9)

Guidance literature:

With sulfuric acid; at 100 ℃; for 0.833333h; Microwave irradiation;

DOI:10.1016/j.ejmech.2015.01.033

Reference yield: 85.0%

hexyl 3,4,5-tris((tert-butyldimethylsilyl)oxy)benzoate → n-hexyl gallate (1087-26-9)

Guidance literature:

With pyridine; hydrogen fluoride; In tetrahydrofuran; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1016/j.ejmech.2015.11.024

upstream raw materials:

3,4,5-trihydroxybenzoic acid

hexan-1-ol

3,4,5-trihydroxybenzoyl chloride

hexyl 3,4,5-tribenzyloxybenzoate

Downstream raw materials:

CU-CPT22

hexyl 3-O-(β-D-glucopyranosyl)-4,5-dihydroxybenzoate

hexyl 3-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside)-4,5-dihydroxybenzoate