Hexyl propionate

Base Information

• Chemical Name: Hexyl propionate
• CAS No.: 2445-76-3
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• Hs Code.: 29155090
• European Community (EC) Number: 219-495-1
• UNII: 8R2W3UA8JV
• DSSTox Substance ID: DTXSID5047582
• Nikkaji Number: J587H
• Wikidata: Q3407511
• Metabolomics Workbench ID: 4058
• ChEMBL ID: CHEMBL3186132
• Mol file: 2445-76-3.mol

Synonyms:Hexyl propionate;Hexyl propanoate;2445-76-3;Propanoic acid, hexyl ester;Propionic acid, hexyl ester;1-Hexyl propanoate;1-Hexyl propionate;n-Hexyl propionate;FEMA No. 2576;Hexyl propionate (natural);n-Hexyl n-propionate;EINECS 219-495-1;UNII-8R2W3UA8JV;BRN 1752269;8R2W3UA8JV;AI3-33593;DTXSID5047582;CHEBI:87549;WE(6:0/3:0);Hexylpropionate;Propionic acid hexyl;propanoic acid hexyl ester;Propionic Acid Hexyl Ester;SCHEMBL127979;HEXYL PROPIONATE [FHFI];CHEMBL3186132;DTXCID3027582;FEMA 2576;Hexyl propionate, >=97%, FG;CAA44576;Tox21_302443;LMFA07010413;MFCD00085197;AKOS024437729;LS-2817;NCGC00256811-01;CAS-2445-76-3;CS-0323894;FT-0743655;H1330;Propionic acid, hexyl ester (6CI,7CI,8CI);E79206;Hexyl propionate, natural (US), >=97%, FG;Q3407511

Chemical Property of Hexyl propionate

Chemical Property:

• Appearance/Colour: Colorless to pale yellow liquid with sweet fruity fresh odor
• Vapor Pressure: 0.557mmHg at 25°C
• Melting Point: -57.5oC
• Refractive Index: n20/D 1.413(lit.)
• Boiling Point: 189.9 °C at 760 mmHg
• Flash Point: 65 °C
• PSA: 26.30000
• Density: 0.876 g/cm³
• LogP: 2.51990
• Storage Temp.: 2-8°C
• Water Solubility.: 63.1mg/L at 20℃
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 99.7

Purity/Quality:

99% ^*data from raw suppliers

Hexyl Propionate >98.0%(GC) ^*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: CCCCCCOC(=O)CC
• Description: Hexyl propionate has an earthy, acrid odor suggestive of rotting fruits and a sweet, metallic-fruity taste. May be synthesized by esterification of n-hexanol with propionic acid.

Technology Process of Hexyl propionate

There total 11 articles about Hexyl propionate 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: 96.6%

propionic acid (802294-64-0,79-09-4) + hexan-1-ol (111-27-3) → n-hexyl propionate (2445-76-3)

Guidance literature:

With Rhizomucor miehei lipase; In n-heptane; at 40 ℃; for 24h; Enzymatic reaction;

Reference yield: 88.0%

propionic acid anhydride (123-62-6) + hexan-1-ol (111-27-3) → n-hexyl propionate (2445-76-3)

Guidance literature:

yttria-stabilized zirconia; In acetonitrile; for 3.5h; Heating;

DOI:10.1055/s-2001-10778

Reference yield: 81.0%

n-hexyl acrylate (2499-95-8,27103-47-5) → n-hexyl propionate (2445-76-3)

Guidance literature:

With C₅₁H₇₁CoN₄O₁₄⁽¹⁺⁾*ClO₄^(1-); trifluoroacetic acid; In acetonitrile; at 20 ℃; Electrolysis; Inert atmosphere;

DOI:10.1016/j.jorganchem.2017.02.002

upstream raw materials:

dihexyl phosphonate

propionic acid

hexan-1-ol

zinc(II) propionate

Downstream raw materials:

perpropionic acid

propionic acid

Refernces

• 1、 Perdomo, Igor Chiarelli,Gianolio, Stefania,Pinto, Andrea,Romano, Diego,Contente, Martina Letizia,Paradisi, Francesca,Molinari, Francesco. "Efficient Enzymatic Preparation of Flavor Esters in Water". . p. 6517 - 6522. Retrieved 2019/06/20.
• 2、 Dong, Kaiwu,Sang, Rui,Fang, Xianjie,Franke, Robert,Spannenberg, Anke,Neumann, Helfried,Jackstell, Ralf,Beller, Matthias. "Efficient Palladium-Catalyzed Alkoxycarbonylation of Bulk Industrial Olefins Using Ferrocenyl Phosphine Ligands". supporting information. p. 5267 - 5271. Retrieved 2017/04/27.