2-Butenoic acid, 3-methyl-, 2-phenylethyl ester

Base Information

• Chemical Name: 2-Butenoic acid, 3-methyl-, 2-phenylethyl ester
• CAS No.: 42078-65-9
• Molecular Formula: C13H16O2
• Molecular Weight: 204.269
• Hs Code.: 2916190090
• European Community (EC) Number: 255-649-4
• UNII: RB4P98KP6R
• DSSTox Substance ID: DTXSID5068366
• Nikkaji Number: J278.324J
• Wikidata: Q27288040
• Metabolomics Workbench ID: 47905
• Mol file: 42078-65-9.mol

Synonyms:Phenethyl senecioate;2-Butenoic acid, 3-methyl-, 2-phenylethyl ester;2-phenylethyl 3-methylbut-2-enoate;Phenethyl 3-methylbut-2-enoate;42078-65-9;Phenethyl 3-methylcrotonate;2-Phenylethyl 3-methyl-2-butenoate;2-Phenylethyl senecioate;Phenethyl 3,3-dimethylacrylate;FEMA No. 2869;PHENYLETHYL SENECIOATE;Phenylethyl beta,beta-dimethylacrylate;EINECS 255-649-4;2-Butenoic acid, 3-methyl-, 2-phenethyl ester;UNII-RB4P98KP6R;RB4P98KP6R;3-Methyl-2-butenoic acid, 2-phenylethyl ester;SCHEMBL891100;DTXSID5068366;FEMA 2869;PHENETHYL SENECIOATE [FHFI];AKOS017170362;2-Phenylethyl 3-methyl-2-butenoate #;LS-179647;3-Methyl-2-butenoic acid 2-phenylethyl ester;PHENYLETHYL .BETA.,.BETA.-DIMETHYLACRYLATE;Q27288040

Chemical Property of 2-Butenoic acid, 3-methyl-, 2-phenylethyl ester

Chemical Property:

• Vapor Pressure: 0.000776mmHg at 25°C
• Refractive Index: 1.513
• Boiling Point: 306.3 °C at 760 mmHg
• Flash Point: 167.8 °C
• PSA: 26.30000
• Density: 1.012 g/cm³
• LogP: 2.73850
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 204.115029749
• Heavy Atom Count: 15
• Complexity: 221

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC(=O)OCCC1=CC=CC=C1)C

Technology Process of 2-Butenoic acid, 3-methyl-, 2-phenylethyl ester

There total 5 articles about 2-Butenoic acid, 3-methyl-, 2-phenylethyl ester 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: 76.0%

[2-(3-methylbut-2-enyloxy)ethyl]benzene (50638-95-4) → 2-phenylethyl 3-methyl-2-butenoate (42078-65-9)

Guidance literature:

With caesium carbonate; 1-(tert-butylperoxy)-1,2-benziodoxol-3(1H)-one; In cyclohexane; at 25 ℃; for 46h;

DOI:10.1021/ja9610287

Reference yield: 70.0%

3,3-Dimethylacryloyl chloride (3350-78-5) + 2-phenylethanol (60-12-8) → 2-phenylethyl 3-methyl-2-butenoate (42078-65-9)

Guidance literature:

With dmap; In dichloromethane; at 0 - 20 ℃; for 3.83333h;

DOI:10.1021/jo048359j

Reference yield:

sodium phenethylate (22096-25-9) → 2-phenylethyl 3-methyl-2-butenoate (42078-65-9)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrabutylammonium iodide

2: 76 percent / 1-(tert-butylperoxy)-1,2-benziodoxol-3(1H)-one, Cs₂CO₃ / cyclohexane / 46 h / 25 °C

With tetra-(n-butyl)ammonium iodide; caesium carbonate; 1-(tert-butylperoxy)-1,2-benziodoxol-3(1H)-one; In cyclohexane;

DOI:10.1021/ja9610287

upstream raw materials:

3-Methylbutenoic acid

1-phenyl-2-bromoethane

[2-(3-methylbut-2-enyloxy)ethyl]benzene

3,3-Dimethylacryloyl chloride

Downstream raw materials:

C₁₉H₃₁⁽²⁾HO₄Si