Octyl 2-ethylhexanoate

Base Information

• Chemical Name: Octyl 2-ethylhexanoate
• CAS No.: 93777-45-8
• Molecular Formula: C₁₆H₃₂O₂
• Molecular Weight: 256.429
• European Community (EC) Number: 298-077-0
• DSSTox Substance ID: DTXSID10918061
• Nikkaji Number: J348.693A
• Mol file: 93777-45-8.mol

Synonyms:Octyl 2-ethylhexanoate;93777-45-8;EINECS 298-077-0;Octyl 2-ethylhexanoate #;SCHEMBL333256;2-Ethylhexanoic acid octyl ester;DTXSID10918061;Hexanoic acid, 2-ethyl-, octyl ester

Chemical Property of Octyl 2-ethylhexanoate

Chemical Property:

• Vapor Pressure: 0.0014mmHg at 25°C
• Boiling Point: 296.8°Cat760mmHg
• Flash Point: 134.7°C
• PSA: 26.30000
• Density: 0.864g/cm³
• LogP: 5.10650
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 256.240230259
• Heavy Atom Count: 18
• Complexity: 190

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)C(CC)CCCC

Technology Process of Octyl 2-ethylhexanoate

There total 2 articles about Octyl 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: 98.0%

octanol (111-87-5) + 2-Ethylhexanoic acid (149-57-5) → octyl 2-ethylhexanoate (93777-45-8)

Guidance literature:

In 5,5-dimethyl-1,3-cyclohexadiene; at 140 ℃; Inert atmosphere;

DOI:10.21608/EJCHEM.2021.83605.4103

Reference yield: 90.0%

octanol (111-87-5) + d,l-2-ethylhexanal (123-05-7) → octyl 2-ethylhexanoate (93777-45-8)

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 8h;

DOI:10.1002/anie.202104712

upstream raw materials:

octanol

2-Ethylhexanoic acid

d,l-2-ethylhexanal

Refernces

• 1、 Berkessel, Albrecht,Biswas, Animesh,Harnying, Wacharee,Sudkaow, Panyapon. "N-Heterocyclic Carbene/Carboxylic Acid Co-Catalysis Enables Oxidative Esterification of Demanding Aldehydes/Enals, at Low Catalyst Loading". supporting information. p. 19631 - 19636. Retrieved 2021/08/09.