Propyl nonanoate

Base Information

• Chemical Name: Propyl nonanoate
• CAS No.: 6513-03-7
• Molecular Formula: C12H24 O2
• Molecular Weight: 200.321
• Hs Code.: 2915900090
• European Community (EC) Number: 229-403-1
• UNII: J4E1ZM1C11
• DSSTox Substance ID: DTXSID9064396
• Nikkaji Number: J115.091J
• Wikidata: Q27281186
• Mol file: 6513-03-7.mol

Synonyms:Propyl nonanoate;Nonanoic acid, propyl ester;6513-03-7;NONANOIC ACID PROPYL ESTER;PROPYL PELARGONATE;N-PROPYL PELARGONATE;J4E1ZM1C11;n-Propyl nonanoate;Propyl nonan-1-oate;UNII-J4E1ZM1C11;SCHEMBL606351;DTXSID9064396;NONANOIC ACID,PROPYL ESTER;EINECS 229-403-1;AKOS010484220;AI3-33592;Q27281186

Chemical Property of Propyl nonanoate

Chemical Property:

• Vapor Pressure: 0.0349mmHg at 25°C
• Boiling Point: 241.9°C at 760 mmHg
• Flash Point: 99°C
• PSA: 26.30000
• Density: 0.87g/cm³
• LogP: 3.69020
• Storage Temp.: -20°C
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 132

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC(=O)OCCC

Technology Process of Propyl nonanoate

There total 4 articles about Propyl nonanoate 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: 86.0%

propan-1-ol (71-23-8) + nonanoic acid (112-05-0) → propyl nonanoate (6513-03-7)

Guidance literature:

With polymer supported sulfonated magnetic resin; In toluene; at 20 - 70 ℃; for 0.75h;

DOI:10.1016/j.tetlet.2014.10.086

Reference yield:

allyl nonanoate (7493-72-3) → nonanoic acid (112-05-0) + propyl nonanoate (6513-03-7)

Guidance literature:

With sodium tetrahydroborate; ruthenium(III) chloride monohydrate; In water; 2,4-dichlorophenoxyacetic acid dimethylamine; at 0 ℃; for 1h;

DOI:10.1016/j.tetlet.2010.12.023

Reference yield:

oct-1-ene (111-66-0,25068-25-1) + propyl methanoate (110-74-7) → propyl nonanoate (6513-03-7) + 2-Methyl-octanoic acid propyl ester

Guidance literature:

With carbon monoxide; bis(diphenylphosphino)butane; bis(dibenzylideneacetone)-palladium⁽⁰⁾; In toluene; at 150 ℃; for 72h; under 62320 Torr; Yield given. Yields of byproduct given;

DOI:10.1039/C39890000248

upstream raw materials:

propan-1-ol

nonanoic acid

oct-1-ene

propyl methanoate

Downstream raw materials:

propene

nonanoic acid

Refernces

• 1、 Babler, James H.,White, Nicholas A.,Kowalski, Eric,Jast, Jeffrey R.. "Reductive cleavage versus hydrogenation of allyl aryl ethers and allylic esters using sodium borohydride/catalytic ruthenium(III) in various aqueous solvent mixtures". . p. 745 - 748. Retrieved 2011/03/21.