Benzyl 2-ethylhexanoate

Base Information

• Chemical Name: Benzyl 2-ethylhexanoate
• CAS No.: 67874-83-3
• Molecular Formula: C15H22O2
• Molecular Weight: 234.338
• European Community (EC) Number: 267-512-6
• DSSTox Substance ID: DTXSID10886998
• Nikkaji Number: J287.594B
• Mol file: 67874-83-3.mol

Synonyms:Benzyl 2-ethylhexanoate;67874-83-3;Hexanoic acid, 2-ethyl-, phenylmethyl ester;EINECS 267-512-6;SCHEMBL3823743;DTXSID10886998;2-Ethylhexanoic acid phenylmethyl ester

Chemical Property of Benzyl 2-ethylhexanoate

Chemical Property:

• Vapor Pressure: 0.000735mmHg at 25°C
• Boiling Point: 307.2°Cat760mmHg
• Flash Point: 105°C
• PSA: 26.30000
• Density: 0.969g/cm³
• LogP: 3.94620
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 234.161979940
• Heavy Atom Count: 17
• Complexity: 207

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)C(=O)OCC1=CC=CC=C1

Technology Process of Benzyl 2-ethylhexanoate

There total 6 articles about Benzyl 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: 97.0%

d,l-2-ethylhexanal (123-05-7) + benzyl alcohol (100-51-6,185532-71-2) → benzyl 2-ethylhexanoate (67874-83-3)

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 6h; Reagent/catalyst; Catalytic behavior;

DOI:10.1002/anie.202104712

Reference yield: 73.0%

copper(II) 2-ethylhexanoate + potassium benzyltrifluoroborate → benzyl 2-ethylhexanoate (67874-83-3)

Guidance literature:

In 1,2-dichloro-ethane; at 105 ℃; for 24h; Inert atmosphere; Sealed tube;

DOI:10.1021/ol401220b

Reference yield:

d,l-2-ethylhexanal (123-05-7) + acetic acid (64-19-7,77671-22-8) + benzyl alcohol (100-51-6,185532-71-2) → 2-Ethylhexanoic acid (149-57-5) + Benzyl acetate (140-11-4) + benzyl 2-ethylhexanoate (67874-83-3)

Guidance literature:

With 3,5,3',5'-tetra-tert-butyl-4,4'-diphenoquinone; C₂₃H₁₉Cl₃N₃⁽¹⁺⁾*Cl^(1-); N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20 ℃; Glovebox;

DOI:10.1002/anie.202104712

upstream raw materials:

benzyl alcohol

(E)-2-ethyl-2-hexenal

n-heptane

carbon monoxide