Butyl 3-methyl-2-butenoate

Base Information

• Chemical Name: Butyl 3-methyl-2-butenoate
• CAS No.: 54056-51-8
• Molecular Formula: C9H16 O2
• Molecular Weight: 156.225
• Hs Code.: 2916190090
• European Community (EC) Number: 258-939-9
• UNII: WX95P3767J
• DSSTox Substance ID: DTXSID90202379
• Nikkaji Number: J279.569H
• Mol file: 54056-51-8.mol

Synonyms:butyl 3-methylbut-2-enoate;Butyl 3-methyl-2-butenoate;54056-51-8;2-Butenoic acid, 3-methyl-, butyl ester;EINECS 258-939-9;AI3-33553;Butyl senecioate;3-Methyl-2-butenoic acid, butyl ester;Senecioic acid, butyl ester;SCHEMBL294014;Butyl 3-methyl-2-butenoate #;Butyl beta,beta-dimethylacrylate;DTXSID90202379;WX95P3767J;3-Methyl-2-butenoic acid butyl ester;EN300-2167530

Chemical Property of Butyl 3-methyl-2-butenoate

Chemical Property:

• Vapor Pressure: 0.459mmHg at 25°C
• Boiling Point: 193.7°C at 760 mmHg
• Flash Point: 72.2°C
• PSA: 26.30000
• Density: 0.897g/cm³
• LogP: 2.29590
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 156.115029749
• Heavy Atom Count: 11
• Complexity: 144

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)C=C(C)C

Technology Process of Butyl 3-methyl-2-butenoate

There total 3 articles about Butyl 3-methyl-2-butenoate 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: 96.8%

3,3-Dimethylacryloyl chloride (3350-78-5) + butan-1-ol (71-36-3) → butyl 3-methylbut-2-enoate (54056-51-8)

Guidance literature:

With pyridine; dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20 ℃; for 3.5h;

DOI:10.1021/jf503631e

Reference yield:

3-Methylbutenoic acid (541-47-9) + butan-1-ol (71-36-3) → butyl 3-methylbut-2-enoate (54056-51-8)

Guidance literature:

With toluene-4-sulfonic acid; In benzene; Heating;

DOI:10.1016/S0040-4039(01)93775-X

Reference yield:

→ butyl 3-methylbut-2-enoate (54056-51-8)

Guidance literature:

upstream raw materials:

3,3-Dimethylacryloyl chloride

butan-1-ol

3-Methylbutenoic acid

Downstream raw materials:

3-methyl-4-oxo-trans-crotonic acid butyl ester

Refernces

• 1、 Rodriguez-Burruezo, Adrian,Kollmannsberger, Hubert,Prohens, Jaime,Nitz, Siegfried,Nuez, Fernando. "Analysis of the volatile aroma constituents of parental and hybrid clones of pepino (Solanum muricatum)". . p. 5663 - 5669. Retrieved 2007/10/03.
• 2、 Van-Chin-Syan,Raevskii,Galatyn,Gerasimchuk,Kotovich. "Thermodynamic properties of the esters of 3-methyl-2-butenoic acid". . p. 665 - 667. Retrieved 2007/10/03.