Propyl valerate

Base Information

• Chemical Name: Propyl valerate
• CAS No.: 141-06-0
• Molecular Formula: C8H16O2
• Molecular Weight: 144.214
• Hs Code.: 2915600000
• European Community (EC) Number: 205-452-4
• NSC Number: 57638
• UNII: 28688DWX24
• DSSTox Substance ID: DTXSID90161513
• Nikkaji Number: J385I
• Wikidata: Q3374902
• Metabolomics Workbench ID: 48977
• Mol file: 141-06-0.mol

Synonyms:Propyl valerate;Propyl pentanoate;141-06-0;n-Propyl n-valerate;Pentanoic acid, propyl ester;Valeric acid, propyl ester;n-propyl pentanoate;UNII-28688DWX24;EINECS 205-452-4;NSC 57638;NSC-57638;28688DWX24;AI3-06062;n-PROPYL VALERATE;Propylvalerat;pentanoic acid propyl ester;SCHEMBL126106;CHEBI:89769;DTXSID90161513;Valeric acid, propyl ester (8CI);NSC57638;LMFA07011005;Pentanoic acid, propyl ester (9CI);AKOS008948341;FT-0693887;Q3374902

Chemical Property of Propyl valerate

Chemical Property:

• Vapor Pressure: 1.6mmHg at 25°C
• Melting Point: -70.7°C
• Refractive Index: n20/D 1.407
• Boiling Point: 168.7 °C at 760 mmHg
• Flash Point: 52.4 °C
• PSA: 26.30000
• Density: 0.878 g/cm³
• LogP: 2.12980
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 89.3

Purity/Quality:

99% ^*data from raw suppliers

PROPYL VALERIANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)OCCC

Technology Process of Propyl valerate

There total 6 articles about Propyl 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: 91.0%

propan-1-ol (71-23-8) + pentanal (110-62-3) → propyl valerate (141-06-0)

Guidance literature:

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

Reference yield: 88.0%

propan-1-ol (71-23-8) + levulinic acid (123-76-2) → propyl valerate (141-06-0)

Guidance literature:

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

DOI:10.1039/c3gc40927a

Reference yield: 82.0%

propan-1-ol (71-23-8) + valeric acid (109-52-4) → propyl valerate (141-06-0)

Guidance literature:

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

upstream raw materials:

propan-1-ol

valeric acid

levulinic acid

pentanal

Downstream raw materials:

propan-1-ol

valeric acid

Refernces

• 1、 ?erveny, Libor,Trejbal, Ji?í,Vaňková, Michaela,Vrbková, Eva,Vysko?ilová, Eli?ka. "Eco-Friendly Natural Clay: Montmorillonite Modified with Nickel or Ruthenium as an Effective Catalyst in Gamma-Valerolactone Synthesis". . . Retrieved 2021/07/25.
• 2、 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.