Butyl valerate

Base Information

• Chemical Name: Butyl valerate
• CAS No.: 591-68-4
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• European Community (EC) Number: 209-728-5
• UNII: F93Z6CCM06
• DSSTox Substance ID: DTXSID3060455
• Nikkaji Number: J95.903K
• Wikidata: Q3374900
• Metabolomics Workbench ID: 48976
• ChEMBL ID: CHEMBL47155
• Mol file: 591-68-4.mol

Synonyms:Butyl valerate;Butyl pentanoate;591-68-4;PENTANOIC ACID, BUTYL ESTER;Valeric acid, butyl ester;Butyl valerianate;n-BUTYL VALERATE;n-butyl pentanoate;BUTYLVALERATE;Pentanoic acid butyl ester;FEMA No. 2217;UNII-F93Z6CCM06;F93Z6CCM06;CHEBI:89761;EINECS 209-728-5;AI3-30051;Valeric Acid Butyl Ester;BuCO2Bu;Butyl valerate, >=98%;BUTYL VALERATE [FHFI];CHEMBL47155;SCHEMBL130610;BUTYL VALERATE [USP-RS];DTXSID3060455;FEMA 2217;LMFA07010796;MFCD00015258;AKOS015839693;CS-W016199;AS-56529;B4322;FT-0623341;D89067;Q3374900;Butyl valerate, United States Pharmacopeia (USP) Reference Standard

Chemical Property of Butyl valerate

Chemical Property:

• Appearance/Colour: liquid with an apple-raspberry odour
• Vapor Pressure: 0.608mmHg at 25°C
• Melting Point: -92.8oC
• Refractive Index: n20/D 1.412(lit.)
• Boiling Point: 188.1 °C at 760 mmHg
• Flash Point: 64.7 °C
• PSA: 26.30000
• Density: 0.876 g/cm³
• LogP: 2.51990
• 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

Purity/Quality:

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCC(=O)OCCCC

Technology Process of Butyl valerate

There total 28 articles about Butyl valerate 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: 89.0%

pentanal (110-62-3) + butan-1-ol (71-36-3) → butyl valerate (591-68-4)

Guidance literature:

With dihydrogen peroxide; bromine; In dichloromethane; water; for 2h; Reflux;

Reference yield: 86.0%

levulinic acid (123-76-2) + butan-1-ol (71-36-3) → butyl valerate (591-68-4)

Guidance literature:

With hydrogen; at 239.84 ℃; for 12h; under 30003 Torr; Sealed tube;

DOI:10.1039/c3gc40927a

Reference yield: 82.0%

lithium di-n-butylcuprate (24406-16-4) + S-2-pyridyl pentanothioate (81357-55-3) → butyl valerate (591-68-4)

Guidance literature:

With oxygen; In diethyl ether; for 3h; -78 deg C to r.t.;

DOI:10.1039/c39810001231

upstream raw materials:

butan-1-ol

valeric acid

pentanoic anhydride

mercuric n-valerate

Refernces

• 1、 Mannion, David T.,Furey, Ambrose,Kilcawley, Kieran N.. "Development and Validation of a Novel Free Fatty Acid Butyl Ester Gas Chromatography Method for the Determination of Free Fatty Acids in Dairy Products". . p. 499 - 506. Retrieved 2019/01/08.
• 2、 Zhou, Jian,Zhu, Rui,Deng, Jin,Fu, Yao. "Preparation of valeric acid and valerate esters from biomass-derived levulinic acid using metal triflates + Pd/C". . p. 3974 - 3980. Retrieved 2018/09/11.