Hexyl butyrate

Base Information

• Chemical Name: Hexyl butyrate
• CAS No.: 2639-63-6
• Molecular Formula: C10H20O2
• Molecular Weight: 172.268
• Hs Code.: 2915 60 19
• European Community (EC) Number: 220-136-6
• UNII: 74HY6P24G7
• DSSTox Substance ID: DTXSID8047559
• Nikkaji Number: J77.594K
• Wikidata: Q2928816
• Metabolomics Workbench ID: 4064
• ChEMBL ID: CHEMBL3182794
• Mol file: 2639-63-6.mol

Synonyms:HEXYL BUTYRATE;2639-63-6;Hexyl butanoate;Butanoic acid, hexyl ester;Butyric Acid Hexyl Ester;n-Hexyl butyrate;n-Hexyl butanoate;Butyric acid, hexyl ester;1-Hexyl butyrate;n-Hexyl n-butanoate;Hexyl butyrate (natural);FEMA No. 2568;n-Hexyl n-butyrate;EINECS 220-136-6;BRN 1754469;n-Butyric acid n-hexyl ester;UNII-74HY6P24G7;AI3-33290;DTXSID8047559;CHEBI:87559;74HY6P24G7;butanoic acid hexyl ester;WE(6:0/4:0);Hexyl-N-butyrate;Butyric acid hexyl;Hexyl Butyrate Natural;HEXYL BUTYRATE [FCC];HEXYL BUTYRATE [FHFI];SCHEMBL128437;Hexyl butyrate, >=98%, FG;CHEMBL3182794;DTXCID6027559;Hexyl butyrate, analytical standard;Tox21_302445;LMFA07010419;MFCD00048884;AKOS015903168;Hexyl butyrate, natural, >=98%, FG;LS-2810;NCGC00256849-01;CAS-2639-63-6;B1891;CS-0188267;FT-0686710;F71275;Q2928816

Chemical Property of Hexyl butyrate

Chemical Property:

• Appearance/Colour: colourless to pale yellow liquid with a fruity, apricot odour
• Vapor Pressure: 0.233mmHg at 25°C
• Melting Point: -78°C
• Refractive Index: n20/D 1.417(lit.)
• Boiling Point: 206.8 °C at 760 mmHg
• Flash Point: 81.1 °C
• PSA: 26.30000
• Density: 0.874 g/cm³
• LogP: 2.91000
• Storage Temp.: Store below +30°C.
• Water Solubility.: 20.3mg/L at 20℃
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 110

Purity/Quality:

99% ^*data from raw suppliers

Hexyl Butyrate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CCCCCCOC(=O)CCC
• Description: Hexyl butyrate has a characteristic fruity (apricot) odor and a sweet taste suggestive of pineapple. May be synthesized from butyric acid and n-hexyl alcohol in the presence of HCL.

Technology Process of Hexyl butyrate

There total 17 articles about Hexyl butyrate 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: 95.8%

butyric acid (107-92-6) + hexan-1-ol (111-27-3) → hexyl butyrate (2639-63-6)

Guidance literature:

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

Reference yield: 94.2%

vinyl n-butyrate (123-20-6,24991-31-9) + hexan-1-ol (111-27-3) → hexyl butyrate (2639-63-6)

Guidance literature:

With lipase B from Candida sp. expressed in Aspergillus niger; In aq. buffer; for 20h; pH=7.2; Green chemistry; Enzymatic reaction;

DOI:10.1039/c9gc00779b

Reference yield: 81.0%

1-bromo-hexane (111-25-1) + potassium n-butyrate (589-39-9) → hexyl butyrate (2639-63-6)

Guidance literature:

With tetrabutylammomium bromide; at 160 ℃; for 5h;

DOI:10.1023/A:1017536430239

upstream raw materials:

butyric acid

hexan-1-ol

hexanoxytrimethylsilane

butanoic acid ethyl ester

Refernces

• 1、 Kannan, Kayambu,Mukherjee, Joyeeta,Gupta, Munishwar N.. "Immobilization of a lipase on mesocellular foam of silica for biocatalysis in low-water-containing organic solvents". . p. 1064 - 1066. Retrieved 2014.
• 2、 Fourneron, Jean-Dominique,Combemorel, Alain,Buc, Jean,Pieroni, Gerard. "Lipase-Catalysed Acylation of Alcohols by Fatty Acid Anhydrides. Evaluation of the Selectivity Based on Kinetic Measurements.". . p. 2469 - 2472. Retrieved 1992.
• 3、 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.
• 4、 Wang, Song,Chang, Qian-Qian,Shawgi, Nazar,Li, San-Xi,Zhang, Lin-Nan. "Synthesis of butyrate using a heterogeneous catalyst based on polyvinylpolypyrrolidone". . p. 538 - 544. Retrieved 2016/03/05.