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

Base Information

• Chemical Name: 2-Butenoic acid, 3-methyl-, 3-methyl-2-butenyl ester
• CAS No.: 72779-06-7
• Molecular Formula: C10H16 O2
• Molecular Weight: 168.236
• European Community (EC) Number: 276-828-3
• DSSTox Substance ID: DTXSID7072593
• Nikkaji Number: J296.376K
• Wikidata: Q82000708
• Mol file: 72779-06-7.mol

Synonyms:Prenyl senecioate;72779-06-7;3-methylbut-2-enyl 3-methylbut-2-enoate;2-Butenoic acid, 3-methyl-, 3-methyl-2-butenyl ester;3-Methyl-2-butenyl 3-methyl-2-butenoate;EINECS 276-828-3;3-Methyl-2-butenoic acid, 3-methylbut-2-enyl ester;2-Butenoic acid, 3-methyl-, 3-methyl-2-buten-1-yl ester;Prenyl 3-methylbut-2-enoate;SCHEMBL3317341;DTXSID7072593;3-Methyl-2-butenoic acid 3-methyl-2-butenyl ester

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

Chemical Property:

• Vapor Pressure: 0.127mmHg at 25°C
• Boiling Point: 218.2°C at 760 mmHg
• Flash Point: 88.4°C
• PSA: 26.30000
• Density: 0.914g/cm³
• LogP: 2.46200
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 168.115029749
• Heavy Atom Count: 12
• Complexity: 204

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCOC(=O)C=C(C)C)C

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

There total 2 articles about 2-Butenoic acid, 3-methyl-, 3-methyl-2-butenyl 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: 97.9%

3,3-Dimethylacryloyl chloride (3350-78-5) + 3-methyl-2-buten-1-ol (556-82-1) → 3-methyl-2-buten-1-yl 3-methyl-2-butenoate (72779-06-7)

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) + 3-methyl-2-buten-1-ol (556-82-1) → 3-methyl-2-buten-1-yl 3-methyl-2-butenoate (72779-06-7)

Guidance literature:

With potassium hydroxide; at 100 ℃; for 0.25h;

DOI:10.1021/jf040107w

upstream raw materials:

3,3-Dimethylacryloyl chloride

3-methyl-2-buten-1-ol

3-Methylbutenoic acid

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