Pentyl butyrate

Base Information

• Chemical Name: Pentyl butyrate
• CAS No.: 540-18-1
• Molecular Formula: C9H18 O2
• Molecular Weight: 158.241
• Hs Code.: 2915600000
• European Community (EC) Number: 208-739-2
• NSC Number: 7935
• UN Number: 2620
• UNII: 3Q2JP0VD8J
• DSSTox Substance ID: DTXSID4041604
• Nikkaji Number: J2.633F
• Wikipedia: Pentyl_butyrate
• Wikidata: Q419484
• Metabolomics Workbench ID: 46392
• ChEMBL ID: CHEMBL3183048
• Mol file: 540-18-1.mol

Synonyms:amyl butyrate;n-amyl butyrate

Chemical Property of Pentyl butyrate

Chemical Property:

• Appearance/Colour: colourless to pale yellow liquid
• Vapor Pressure: 0.608mmHg at 25°C
• Melting Point: -73.2°
• Refractive Index: n20/D 1.41(lit.)
• Boiling Point: 184-188 ºC(lit.)
• Flash Point: 154 ºF
• PSA: 26.30000
• Density: 0.863
• LogP: 2.51990
• Solubility.: miscible with Ether,Alcohol
• Water Solubility.: 174.1mg/L(20 oC)
• XLogP3: 2.7
• 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
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCOC(=O)CCC
• Uses: Amyl Butyrate has been used in such flavors as apricot, pineapple, pear, plum, and sparingly in some perfume compositions.

Technology Process of Pentyl butyrate

There total 8 articles about Pentyl 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: 97.2%

pentan-1-ol (71-41-0) + butyric acid (107-92-6) → pentyl butyrate (540-18-1)

Guidance literature:

With salicylic acid resin supported FeCl₃; In benzene; at 125 ℃; for 2.05h;

Reference yield: 5.0%

pentan-1-ol (71-41-0) + butyryl chloride (141-75-3) → pentyl butyrate (540-18-1)

Guidance literature:

With cesium fluoride; In acetonitrile; at 82 ℃;

DOI:10.1016/j.tet.2005.03.126

Reference yield:

nonan-4-one (4485-09-0) → pentyl butyrate (540-18-1)

Guidance literature:

With phosphite dehydrogenase; Cyanidioschyzon merolae strain 10D (NIES-1332) Baeyer-Villiger monooxygenase; Phosphate; NADPH; In 1,4-dioxane; at 25 ℃; pH=7.5; Reagent/catalyst; regioselective reaction; Enzymatic reaction;

DOI:10.1016/j.molcatb.2013.10.006

upstream raw materials:

pentan-1-ol

butyric acid

vinyl n-butyrate

butanoic acid ethyl ester

Downstream raw materials:

pentan-1-ol

butyric acid

Refernces

• 1、 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.
• 2、 Martins, Andrea B.,Da Silva, Alexandre M.,Schein, Mirela F.,Garcia-Galan, Cristina,Zachia Ayub, Marco A.,Fernandez-Lafuente, Roberto,Rodrigues, Rafael C.. "Comparison of the performance of commercial immobilized lipases in the synthesis of different flavor esters". . p. 18 - 25. Retrieved 2014/05/06.