Ethyl 3,3-dimethyl-4-pentenoate

Base Information

• Chemical Name: Ethyl 3,3-dimethyl-4-pentenoate
• CAS No.: 7796-72-7
• Molecular Formula: C9H16O2
• Molecular Weight: 156.225
• European Community (EC) Number: 232-250-3
• UNII: NZ837EQV7A
• DSSTox Substance ID: DTXSID5064883
• Nikkaji Number: J24.709J
• Wikidata: Q81991832
• Mol file: 7796-72-7.mol

Synonyms:Ethyl 3,3-dimethyl-4-pentenoate;ethyl 3,3-dimethylpent-4-enoate;7796-72-7;Ethyl 3,3-dimethylpent-4-en-1-oate;4-Pentenoic acid, 3,3-dimethyl-, ethyl ester;NZ837EQV7A;3,3-Dimethyl-4-pentenoic acid, ethyl ester;EINECS 232-250-3;3,3-Dimethyl-4-pentenoic acid ethyl ester;UNII-NZ837EQV7A;SCHEMBL8759255;DTXSID5064883;ethyl3,3-dimethylpent-4-enoate;ethyl 3,3-dimethyl-4-pentenate;AKOS006314432

Chemical Property of Ethyl 3,3-dimethyl-4-pentenoate

Chemical Property:

• Vapor Pressure: 2.41mmHg at 25°C
• Boiling Point: 160.2°Cat760mmHg
• Flash Point: 53.1°C
• PSA: 26.30000
• Density: 0.889g/cm³
• LogP: 2.15180
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 156.115029749
• Heavy Atom Count: 11
• Complexity: 148

Purity/Quality:

ETHYL-3,3-DIMETHYL-4-PENTENOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 3,3-dimethyl-4-pentenoate

There total 10 articles about Ethyl 3,3-dimethyl-4-pentenoate 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%

Trimethyl orthoacetate (1445-45-0) + 3-methyl-2-buten-1-ol (556-82-1) → ethyl 3,3-dimethylpent-4-enoate (7796-72-7)

Guidance literature:

With phenol; at 130 - 160 ℃; for 16h; Inert atmosphere;

DOI:10.1021/jacs.6b07846

Reference yield: 92.0%

→ ethyl 3,3-dimethylpent-4-enoate (7796-72-7)

Guidance literature:

Reference yield: 86.0%

Triethyl orthoacetate (78-39-7) + 3-methyl-2-buten-1-ol (556-82-1) → ethyl 3,3-dimethylpent-4-enoate (7796-72-7)

Guidance literature:

With propionic acid; at 200 ℃; for 3.5h;

upstream raw materials:

Triethyl orthoacetate

3-methyl-2-buten-1-ol

1,1-diethoxy-1-(3-methyl-2-buten-1-yloxy)-ethane

phenol

Downstream raw materials:

3,3-Dimethyl-4-penten-4-olide

4,4-dimethyl 5-thiophenoxymethyl-γ-butyrolactone

4,5-dihydro-4,4-dimethyl-5-phenylsulfoxymethyl (3H)-furan-2-(one)

ethyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate