Propyl butyrate

Base Information

• Chemical Name: Propyl butyrate
• CAS No.: 105-66-8
• Molecular Formula: C7H14O2
• Molecular Weight: 130.187
• Hs Code.: 2915600000
• European Community (EC) Number: 203-320-0
• UNII: CW590750SQ
• DSSTox Substance ID: DTXSID6059318
• Nikkaji Number: J3.236K
• Wikidata: Q408216
• Metabolomics Workbench ID: 4062
• Mol file: 105-66-8.mol

Synonyms:Propyl butyrate;Propyl butanoate;105-66-8;Butanoic acid, propyl ester;Propyl n-butyrate;Butyric acid, propyl ester;1-Propyl butyrate;n-Propyl-n-butanoate;Butyric Acid Propyl Ester;n-Propyl butyrate;n-Propanol butyrate;n-Propyl n-butyrate;n-Butyric acid n-propyl ester;FEMA No. 2934;Propyl butyrate (natural);propionyl butyrate;Propylester kyseliny maselne;Propyl ester of butanoic acid;EINECS 203-320-0;Propylester kyseliny maselne [Czech];BRN 1745552;N-butyric aicd n-propyl ester;UNII-CW590750SQ;AI3-06123;CW590750SQ;WE(3:0/4:0);4-02-00-00788 (Beilstein Handbook Reference);propyl bytanoate;n-propyl butanoate;Butyric acid propyl;MFCD00009396;Propyl butyrate, 99%;2-methyl-ethyl butyrate;Butyric acid-propyl ester;butanoic acid propyl ester;Propyl butyrate, >=98%;PROPYL BUTYRATE [MI];SCHEMBL125157;PROPYL BUTYRATE [FHFI];DTXSID6059318;CHEBI:89719;LMFA07010417;STL453683;AKOS008947738;LS-3069;Propyl butyrate, natural, >=95%, FG;B0764;FT-0631587;Q408216;J-001469

Chemical Property of Propyl butyrate

Chemical Property:

• Appearance/Colour: Clear colorless liquid
• Vapor Pressure: 0.082mmHg at 25°C
• Melting Point: 95°C
• Refractive Index: n20/D 1.4(lit.)
• Boiling Point: 142.999 °C at 760 mmHg
• Flash Point: 38.889 °C
• PSA: 26.30000
• Density: 0.882 g/cm³
• LogP: 1.73970
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 79

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi:Irritant
• Statements: R10:; R36/37/38:
• Safety Statements: S16:; S26:; S36:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CCCC(=O)OCCC

Technology Process of Propyl butyrate

There total 34 articles about Propyl 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: 94.5%

propan-1-ol (71-23-8) + butyric acid (107-92-6) → propyl butanoate (105-66-8)

Guidance literature:

With salicylic acid resin supported FeCl₃; In benzene; at 125 ℃; for 2.23333h;

Reference yield: 75.0%

4-heptanone (123-19-3) → propyl butanoate (105-66-8) + butyric acid (107-92-6)

Guidance literature:

With Octanoic acid; dihydrogen peroxide; In water; at 50 ℃; for 5h; Ionic liquid; Enzymatic reaction;

DOI:10.1039/c1gc15255f

Reference yield: 52.0%

propan-1-ol (71-23-8) + butanoic acid methyl ester (623-42-7) → propyl butanoate (105-66-8)

Guidance literature:

With chloro-trimethyl-silane; at 25 ℃; for 6h;

DOI:10.1080/00397919908086082

upstream raw materials:

propan-1-ol

butyric acid

benzophenone

peroxybutyric acid

Downstream raw materials:

propyl cyanide

butanamide

propylamine

tri-n-propylamine

Refernces

• 1、 Ten Brink,Vis,Arends,Sheldon. "Selenium-catalyzed oxidations with aqueous hydrogen peroxide. 2. Baeyer-Villiger reactions in homogeneous solution". . p. 2429 - 2433. Retrieved 2001.
• 2、 Yang,Li,Fang. "A study on synthesis of esters by superacid resin catalysts". . p. 3269 - 3275. Retrieved 1994.
• 3、 Iglesias, Mariangeles,Barreto, GastoN P.,Eyler, Gladys N.,Canizo, Adriana I.. "Thermal decomposition of cyclic organic peroxides in pure solvents and binary solvent mixtures". . p. 347 - 353. Retrieved 2010.
• 4、 Fiorentini, Filippo,Geier, Martina,Binda, Claudia,Winkler, Margit,Faber, Kurt,Hall, Mélanie,Mattevi, Andrea. "Biocatalytic Characterization of Human FMO5: Unearthing Baeyer-Villiger Reactions in Humans". . p. 1039 - 1048. Retrieved 2016/05/19.
• 5、 Vojtko, Jan,Tomcik, Peter. "A method for esterification reaction rate prediction of aliphatic monocarboxylic acids with primary alcohols in 1,4-dioxane based on two parametrical taft equation". . p. 189 - 196. Retrieved 2014/02/14.