2-Ethylbutyl 2-ethylbutyrate

Base Information

• Chemical Name: 2-Ethylbutyl 2-ethylbutyrate
• CAS No.: 55145-34-1
• Molecular Formula: C12H24 O2
• Molecular Weight: 200.321
• Hs Code.: 2915900090
• European Community (EC) Number: 259-500-4
• UNII: NCW25Q2KZD
• DSSTox Substance ID: DTXSID60203651
• Nikkaji Number: J326.745H
• Wikidata: Q83077058
• Mol file: 55145-34-1.mol

Synonyms:2-Ethylbutyl 2-ethylbutyrate;2-ethylbutyl 2-ethylbutanoate;55145-34-1;NCW25Q2KZD;EINECS 259-500-4;UNII-NCW25Q2KZD;SCHEMBL16344910;DTXSID60203651;2-Ethylbutyric acid 2-ethylbutyl ester;Butanoic acid, 2-ethyl-, 2-ethylbutyl ester

Chemical Property of 2-Ethylbutyl 2-ethylbutyrate

Chemical Property:

• Vapor Pressure: 0.104mmHg at 25°C
• Boiling Point: 222°C at 760 mmHg
• Flash Point: 91.8°C
• PSA: 26.30000
• Density: 0.867g/cm³
• LogP: 3.40200
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 146

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CC)COC(=O)C(CC)CC

Technology Process of 2-Ethylbutyl 2-ethylbutyrate

There total 6 articles about 2-Ethylbutyl 2-ethylbutyrate 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: 98.0%

2-Ethylbutyraldehyde (97-96-1) → 2-ethylbutyl 2-ethylbutanoate (55145-34-1)

Guidance literature:

With C₁₈BF₁₆^(1-)*C₃₄H₅₃F₂NiOP₂⁽¹⁺⁾; In toluene; at 20 ℃; for 1h; Glovebox; Inert atmosphere;

DOI:10.1021/ja511730k

Reference yield: 85.0%

2-ethyl-1-butanol (97-95-0) → 2-ethylbutyl 2-ethylbutanoate (55145-34-1)

Guidance literature:

With Oxone; sodium chloride; In water; ethyl acetate; at 20 ℃; for 4.5h;

DOI:10.1080/00397910500514030

Reference yield: 83.0%

2-Ethylbutyraldehyde (97-96-1) + 3,5-Di-tert-butylbenzaldehyde (17610-00-3) → 2-ethylbutyl 2-ethylbutanoate (55145-34-1) + 3,5-di-tert-butylbenzyl 2-ethylbutanoate (1281969-70-7) + 2,4,6-trimethylbenzyl 2,4,6-trimethylbenzoate (2004-56-0)

Guidance literature:

With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; 1,3-bis(2,6-diisopropylphenyl)dihydroimidazol-2-ylidene; In toluene; at 40 ℃; for 4h; Inert atmosphere;

DOI:10.1021/ja109908x

upstream raw materials:

2-Ethylbutyraldehyde

2-ethyl-1-butanol

3,5-Di-tert-butylbenzaldehyde

Refernces

• 1、 Doi, Ryohei,Kikushima, Kotaro,Ohashi, Masato,Ogoshi, Sensuke. "Synthesis, Characterization, and unique catalytic activities of a fluorinated nickel enolate". supporting information. p. 3276 - 3282. Retrieved 2015/03/30.
• 2、 Schulze, Agnes,Pagona, Georgia,Giannis, Athanassios. "Oxone/sodium chloride: A simple and efficient catalytic system for the oxidation of alcohols to symmetric esters and ketones". . p. 1147 - 1156. Retrieved 2007/10/03.