Isopropyl 2-ethylhexanoate

Base Information

• Chemical Name: Isopropyl 2-ethylhexanoate
• CAS No.: 67024-46-8
• Molecular Formula: C11H22O2
• Molecular Weight: 186.294
• European Community (EC) Number: 266-549-5
• UNII: 0SL9QL3RWN
• DSSTox Substance ID: DTXSID2044973
• Nikkaji Number: J310.184C
• Wikidata: Q27237204
• ChEMBL ID: CHEMBL3182784
• Mol file: 67024-46-8.mol

Synonyms:Isopropyl 2-ethylhexanoate;propan-2-yl 2-ethylhexanoate;67024-46-8;Hexanoic acid, 2-ethyl-, 1-methylethyl ester;UNII-0SL9QL3RWN;0SL9QL3RWN;DTXSID2044973;EINECS 266-549-5;2-Ethylhexanoic acid 1-methylethyl ester;AI3-23181;methylethyl 2-ethylhexanoate;SCHEMBL332832;CHEMBL3182784;DTXCID0024973;ISOPROPYL-2-ETHYLHEXANOATE;Tox21_301232;2-ethyl-hexanoic acid isopropyl ester;AKOS006280487;NCGC00256246-01;AS-76536;CAS-67024-46-8;J310.184C;D93276;W-111278;Q27237204

Chemical Property of Isopropyl 2-ethylhexanoate

Chemical Property:

• Vapor Pressure: 0.271mmHg at 25°C
• Refractive Index: 1.424
• Boiling Point: 203.897 °C at 760 mmHg
• Flash Point: 78.908 °C
• PSA: 26.30000
• Density: 0.869 g/cm³
• LogP: 3.15440
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 186.161979940
• Heavy Atom Count: 13
• Complexity: 141

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCC(CC)C(=O)OC(C)C

Technology Process of Isopropyl 2-ethylhexanoate

There total 6 articles about Isopropyl 2-ethylhexanoate 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: 95.0%

d,l-2-ethylhexanal (123-05-7) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl 2-ethylhexanoate (67024-46-8)

Guidance literature:

With dmap; 3,5,3',5'-tetra-tert-butyl-4,4'-diphenoquinone; C₂₃H₁₉Cl₃N₃⁽¹⁺⁾*Cl^(1-); benzoic acid; In tetrahydrofuran; at 20 ℃; for 40h;

DOI:10.1002/anie.202104712

Reference yield: 76.0%

2-Ethylhexanoic acid (149-57-5) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl 2-ethylhexanoate (67024-46-8)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane;

DOI:10.5012/jkcs.2010.54.02.234

Reference yield: 72.0%

di-isopropyl ether (108-20-3) + 2-ethylhexanoic acid chloride (760-67-8) → isopropyl 2-ethylhexanoate (67024-46-8)

Guidance literature:

With rhenium(I) pentacarbonyl bromide; In 1,2-dichloro-ethane; at 80 ℃; for 2h; Inert atmosphere;

DOI:10.1016/j.tet.2011.07.072

upstream raw materials:

2-Ethylhexanoic acid

2-(2-ethylhexanoyloxy)-4,6-dimethoxy-1,3,5-triazine

isopropyl alcohol

di-isopropyl ether

Refernces

• 1、 Umeda, Rui,Nishimura, Takashi,Kaiba, Kenta,Tanaka, Toshimasa,Takahashi, Yuuki,Nishiyama, Yutaka. "Rhenium complex-catalyzed acylative cleavage of ethers with acyl chlorides". . p. 7217 - 7221. Retrieved 2011/10/08.
• 2、 Umeda, Rui,Kaiba, Kenta,Tanaka, Toshimasa,Takahashi, Yuuki,Nishimura, Takashi,Nishiyama, Yutaka. "Rhenium complex as a useful catalyst for acylative cleavage of ethers". experimental part. p. 3089 - 3091. Retrieved 2011/02/25.