Isopropyl octanoate

Base Information

• Chemical Name: Isopropyl octanoate
• CAS No.: 5458-59-3
• Molecular Formula: C11H22 O2
• Molecular Weight: 186.294
• Hs Code.: 2915900090
• European Community (EC) Number: 226-721-2
• NSC Number: 23737
• UNII: GHK5I7U9ZD
• DSSTox Substance ID: DTXSID30203007
• Nikkaji Number: J150.386C
• Wikidata: Q27279109
• Metabolomics Workbench ID: 4298
• Mol file: 5458-59-3.mol

Synonyms:ISOPROPYL OCTANOATE;5458-59-3;Isopropyl n-Octanoate;isopropyl caprylate;propan-2-yl octanoate;Octanoic acid, 1-methylethyl ester;n-Caprylic acid isopropyl ester;n-Octanoic acid isopropyl ester;N-CAPRYLICACIDISOPROPYLESTER;UNII-GHK5I7U9ZD;GHK5I7U9ZD;Octanoic acid, isopropyl ester;EINECS 226-721-2;NSC-23737;WE(/2:0(1Me)/8:0);AI3-30981;2-Propyl octanoate;HEPTYLSULFOXIDE;iso-Propyl n-octanoate;octanoic acid isopropyl ester;SCHEMBL333276;Isopropyl octanoate, AldrichCPR;DTXSID30203007;CHEBI:179389;NSC23737;LMFA07010653;MFCD00059256;NSC 23737;AKOS009159218;HY-W127510;CS-0185738;FT-0693435;O0157;D91821;Q27279109

Chemical Property of Isopropyl octanoate

Chemical Property:

• Melting Point: -46.2°C (estimate)
• Refractive Index: 1.4140 to 1.4190
• Boiling Point: 214.2°Cat760mmHg
• Flash Point: 82.9°C
• PSA: 26.30000
• Density: 0.87g/cm³
• LogP: 3.29850
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 186.161979940
• Heavy Atom Count: 13
• Complexity: 130

Purity/Quality:

98%, ^*data from raw suppliers

Isopropyl n-Octanoate >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Isopropyl octanoate

There total 14 articles about Isopropyl octanoate 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: 96.0%

Octanoic acid (124-07-2) + isopropyl chloroformate (108-23-6) → 1-methylethyl octanoate (5458-59-3)

Guidance literature:

With triethylamine; dmap; In dichloromethane; at 0 ℃; for 0.25h;

DOI:10.1016/S0040-4039(00)86271-1

Reference yield: 90.0%

octanoic acid ethyl ester (106-32-1) + isopropyl alcohol (67-63-0,8013-70-5) → 1-methylethyl octanoate (5458-59-3)

Guidance literature:

scandium tris(trifluoromethanesulfonate); for 132h; Heating;

DOI:10.1055/s-2007-967936

Reference yield: 86.0%

Octanoic acid (124-07-2) + isopropyl alcohol (67-63-0,8013-70-5) → 1-methylethyl octanoate (5458-59-3)

Guidance literature:

With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; at 70 ℃; for 20h;

DOI:10.3390/molecules24142608

upstream raw materials:

monoisopropyl sulfate

Octanoic acid

isopropyl alcohol

n-octanoic acid chloride

Downstream raw materials:

octanol

Octanoic acid

2-methoxyethyl octanoate

caprylnitrile