Ethyl 2-benzylbutanoate

Base Information

• Chemical Name: Ethyl 2-benzylbutanoate
• CAS No.: 2983-36-0
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.285
• European Community (EC) Number: 221-042-8
• UNII: 339VVA8HGK
• DSSTox Substance ID: DTXSID30863069
• Nikkaji Number: J76.356J
• Wikidata: Q27256253
• Metabolomics Workbench ID: 47683
• Mol file: 2983-36-0.mol

Synonyms:Ethyl 2-benzylbutanoate;Ethyl 2-benzylbutyrate;2983-36-0;Ethyl 2-ethyl-3-phenylpropanoate;Ethyl 2-ethyldihydrocinnamate;Ethyl 2-ethylbenzenepropanoate;Ethyl alpha-ethylhydrocinnamate;FEMA No. 3341;Ethyl alpha-ethylbenzenepropanoate;Hydrocinnamic acid, alpha-ethyl-, ethyl ester;EINECS 221-042-8;Benzenepropanoic acid, alpha-ethyl-, ethyl ester;UNII-339VVA8HGK;Benzenepropanoic acid, .alpha.-ethyl-, ethyl ester;339VVA8HGK;ethyl 2-benzyl butyrate;Benzenepropanoic acid, ?-ethyl-, ethyl ester;SCHEMBL3504311;ethyl 2-(phenylmethyl)butanoate;2-Benzylbutyric acid ethyl ester;FEMA 3341;DTXSID30863069;CHEBI:186640;LMFA07010853;LS-2726;ETHYL .ALPHA.-ETHYLHYDROCINNAMATE;ETHYL 2-ETHYL-3-PHENYLPROPIONATE;Ethyl (+/-)-2-ethyl-3-phenylpropanoate;ETHYL .ALPHA.-ETHYLBENZENEPROPANOATE;(+/-)-ETHYL 2-ETHYL-3-PHENYLPROPANOATE;ETHYL 2-ETHYL-3-PHENYLPROPANOATE [FHFI];Q27256253;HYDROCINNAMIC ACID, .ALPHA.-ETHYL-, ETHYL ESTER

Chemical Property of Ethyl 2-benzylbutanoate

Chemical Property:

• Vapor Pressure: 0.00476mmHg at 25°C
• Boiling Point: 276.6°Cat760mmHg
• Flash Point: 104.4°C
• PSA: 26.30000
• Density: 0.988g/cm³
• LogP: 2.81840
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

99% ^*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

Technology Process of Ethyl 2-benzylbutanoate

There total 11 articles about Ethyl 2-benzylbutanoate 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: 100.0%

(E)-ethyl 2-benzylidenebutanoate (60754-33-8) → ethyl 2-benzylbutanoate (2983-36-0)

Guidance literature:

With 10% Pd/C; hydrogen; In methanol; under 1500.15 Torr; Inert atmosphere;

DOI:10.1002/chem.201200907

Reference yield: 50.0%

benzyl bromide (100-39-0) + butanoic acid ethyl ester (105-54-4) → ethyl 2-benzylbutanoate (2983-36-0)

Guidance literature:

butanoic acid ethyl ester; With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; for 1.5h; Cooling;

benzyl bromide; In tetrahydrofuran; hexane; at -35 ℃;

DOI:10.1016/j.tetasy.2013.09.019

Reference yield:

sulfuric acid (7664-93-9) + Ethyl 2-benzylacetoacetate (620-79-1) → pentylbenzene (538-68-1) + ethyl 2-benzylbutanoate (2983-36-0) + 2-ethyl-3-phenyl-propionic acid (5669-16-9,56640-46-1,58635-83-9,89496-36-6) + 2-benzyl-3-hydroxy-butyric acid (123986-72-1)

Guidance literature:

at 55 ℃;

DOI:10.1002/hlca.19340170175

upstream raw materials:

ethyl α-ethyl-α-benzylacetoacetate

sodium ethanolate

1-(phenylmethyl)butanoic acid

ethanol

Downstream raw materials:

2-benzyl butanol

1-(phenylmethyl)butanoic acid

(S)-ethyl 2-benzylbutanoate

(S)-2-(phenylmethyl)butyric acid