Butyl 2-ethylhexanoate

Base Information

• Chemical Name: Butyl 2-ethylhexanoate
• CAS No.: 68443-63-0
• Molecular Formula: C12H24O2
• Molecular Weight: 200.321
• Hs Code.: 2915900090
• European Community (EC) Number: 270-543-8
• DSSTox Substance ID: DTXSID70867627
• Nikkaji Number: J148.685C
• Mol file: 68443-63-0.mol

Synonyms:Butyl 2-ethylhexanoate;68443-63-0;2-ETHYLHEXANOIC ACID N-BUTYL ESTER;Hexanoic acid, 2-ethyl-, butyl ester;2-Ethylhexanoic Acid Butyl Ester;EINECS 270-543-8;AI3-07950;Butyl2-ethylhexanoate;SCHEMBL120636;USPADFUBVAGYOJ-UHFFFAOYSA-;DTXSID70867627;2-ethyl hexanoic acid n-butyl ester;MFCD00059430;AKOS024390931;CS-0438913;FT-0693111;D90423

Chemical Property of Butyl 2-ethylhexanoate

Chemical Property:

• Vapor Pressure: 0.0609mmHg at 25°C
• Refractive Index: 1.4210-1.4230
• Boiling Point: 230 °C
• Flash Point: 94°C
• PSA: 26.30000
• Density: 0.86
• LogP: 3.54610
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 143

Purity/Quality:

98%,99%, ^*data from raw suppliers

Butyl 2-Ethylhexanoate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Chemical Classes: Other Classes -> Esters, Other
• Canonical SMILES: CCCCC(CC)C(=O)OCCCC
• Uses: Butyl 2-Ethylhexanoate is used in preparation of triphenylenes in ester solvents in presence of oxidants for discotic liquid crystals, organic electroluminescent devices, and photoelectric converters.

Technology Process of Butyl 2-ethylhexanoate

There total 5 articles about Butyl 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: 49.0%

d,l-2-ethylhexanal (123-05-7) + di(methyl)tert-butyl(n-butoxy)silane (37170-50-6) → butyl 2-ethylhexanoate (68443-63-0)

Guidance literature:

With Bromotrichloromethane; In acetonitrile; at 20 ℃; for 28h; Inert atmosphere; Irradiation;

DOI:10.1021/acs.orglett.8b02537

Reference yield:

2-Ethylhexanoic acid (149-57-5) + butan-1-ol (71-36-3) → butyl 2-ethylhexanoate (68443-63-0)

Guidance literature:

nach Fischer,Speyer;

Reference yield:

d,l-2-ethylhexanal (123-05-7) → butyl 2-ethylhexanoate (68443-63-0)

Guidance literature:

Multi-step reaction with 2 steps

1: KMnO₄; natrium carbonate

2: nach Fischer,Speyer

With potassium permanganate; sodium carbonate;

upstream raw materials:

2-Ethylhexanoic acid

butan-1-ol

d,l-2-ethylhexanal

di(methyl)tert-butyl(n-butoxy)silane

Refernces