Ethyl 2-benzylidenebutyrate

Base Information

• Chemical Name: Ethyl 2-benzylidenebutyrate
• CAS No.: 54110-97-3
• Molecular Formula: C13H16 O2
• Molecular Weight: 204.269
• Hs Code.: 2916399090
• European Community (EC) Number: 258-979-7
• Nikkaji Number: J1.498.875K,J279.583C
• Mol file: 54110-97-3.mol

Synonyms:Ethyl 2-benzylidenebutyrate;54110-97-3;EINECS 258-979-7;SCHEMBL13103426;alpha-Ethylcinnamic acid ethyl ester;2-ethyl-3-phenyl-acrylic acid ethyl ester;2-(Phenylmethylene)butanoic acid ethyl ester;Butanoic acid, 2-(phenylmethylene)-, ethyl ester

Chemical Property of Ethyl 2-benzylidenebutyrate

Chemical Property:

• Vapor Pressure: 0.00141mmHg at 25°C
• Boiling Point: 296.7°Cat760mmHg
• Flash Point: 157.2°C
• PSA: 26.30000
• Density: 1.022g/cm³
• LogP: 3.04310
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 204.115029749
• Heavy Atom Count: 15
• Complexity: 225

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=CC1=CC=CC=C1)C(=O)OCC
• Isomeric SMILES: CC/C(=C\C1=CC=CC=C1)/C(=O)OCC

Technology Process of Ethyl 2-benzylidenebutyrate

There total 4 articles about Ethyl 2-benzylidenebutyrate 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%

triethyl 2-ethylphosphonoacetate (17145-91-4) + benzaldehyde (100-52-7) → ethyl α-ethylcinnamate (54110-97-3)

Guidance literature:

triethyl 2-ethylphosphonoacetate; With lithium tert-butoxide; In hexane; at 25 ℃; for 0.25h;

benzaldehyde; In hexane; at 25 ℃; for 4h;

DOI:10.1081/SCC-100000184

Reference yield:

ethyl 2-(ethyloxythiocarbonylthio)butyrate (73232-08-3) + benzaldehyde (100-52-7) → ethyl α-ethylcinnamate (54110-97-3)

Guidance literature:

Multistep reaction; (i) LDA, THF, (ii) /BRN= 471223/;

DOI:10.1246/bcsj.52.3619

Reference yield:

benzaldehyde (100-52-7) + butanoic acid ethyl ester (105-54-4) → ethyl α-ethylcinnamate (54110-97-3)

Guidance literature:

upstream raw materials:

ethyl 2-(ethyloxythiocarbonylthio)butyrate

benzaldehyde

butanoic acid ethyl ester

triethyl 2-ethylphosphonoacetate

Downstream raw materials:

ethyl 2-benzylbutanoate

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