Isopropyl nonanoate

Base Information

• Chemical Name: Isopropyl nonanoate
• CAS No.: 28267-32-5
• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.321
• European Community (EC) Number: 248-932-9
• UNII: RW24H5S6GT
• DSSTox Substance ID: DTXSID7067370
• Nikkaji Number: J183.061I
• Wikidata: Q63392727
• Metabolomics Workbench ID: 46374
• Mol file: 28267-32-5.mol

Synonyms:Isopropyl nonanoate;propan-2-yl nonanoate;28267-32-5;Isopropyl nonylate;ISOPROPYL PELARGONATE;Nonanoic acid, 1-methylethyl ester;Isopropyl nonan-1-oate;RW24H5S6GT;EINECS 248-932-9;AI3-33590;Isopropyl nonanoate #;UNII-RW24H5S6GT;SCHEMBL29523;Nonanoic acid isopropyl ester;Nonanoic acid, isopropyl ester;DTXSID7067370;CHEBI:179747;LMFA07010923;AKOS010484221;Q63392727

Chemical Property of Isopropyl nonanoate

Chemical Property:

• Vapor Pressure: 0.0609mmHg at 25°C
• Boiling Point: 231.9°Cat760mmHg
• Flash Point: 94°C
• PSA: 26.30000
• Density: 0.869g/cm³
• LogP: 3.68860
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 141

Purity/Quality:

99% ^*data from raw suppliers

ISOPROPYL PELARGONATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC(=O)OC(C)C

Technology Process of Isopropyl nonanoate

There total 5 articles about Isopropyl 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: 93.0%

1-isopropoxynonyl hydroperoxide (544715-82-4) → isopropyl nonanoate (28267-32-5)

Guidance literature:

With calcium hypochlorite; In acetonitrile; at 20 ℃; for 0.166667h;

DOI:10.1016/j.tetlet.2010.08.068

Reference yield: 77.0%

methanol (67-56-1) + cis-Octadecenoic acid (112-80-1,2027-47-6) → isopropyl nonanoate (28267-32-5) + 9-oxo-9-(propan-2-yloxy)nonanoic acid

Guidance literature:

methanol; cis-Octadecenoic acid; With oxygen; ozone; at 0 - 20 ℃;

With semicarbazide hydrochloride; In methanol; at 0 ℃; Solvent; Reagent/catalyst;

DOI:10.1134/S1070428015050036

Reference yield: 69.0%

cis-Octadecenoic acid (112-80-1,2027-47-6) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl nonanoate (28267-32-5) + nonanonitrile (2243-27-8) + 8-cyano-octanoic acid (37056-34-1) + 9-oxo-9-(propan-2-yloxy)nonanoic acid

Guidance literature:

cis-Octadecenoic acid; isopropyl alcohol; With oxygen; ozone; at 0 - 20 ℃;

With hydroxylamine hydrochloride; In methanol; at 0 ℃; Solvent; Reagent/catalyst;

DOI:10.1134/S1070428015050036

upstream raw materials:

1-isopropoxynonyl hydroperoxide

formaldehyd

oct-1-ene

isopropyl alcohol

Refernces

• 1、 Liu, Qiang,Yuan, Kedong,Arockiam, Percia-Beatrice,Franke, Robert,Doucet, Henri,Jackstell, Ralf,Beller, Matthias. "Regioselective Pd-Catalyzed Methoxycarbonylation of Alkenes Using both Paraformaldehyde and Methanol as CO Surrogates". supporting information. p. 4493 - 4497. Retrieved 2015/04/14.
• 2、 Fisher, Thomas J.,Dussault, Patrick H.. "Fragmentation of chloroperoxides: Hypochlorite-mediated dehydration of hydroperoxyacetals to esters". experimental part. p. 5615 - 5617. Retrieved 2010/10/21.