2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-

Base Information

• Chemical Name: 2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-
• CAS No.: 21016-46-6
• Molecular Formula: C₉H₁₆O₂
• Molecular Weight: 156.225
• Hs Code.: 2916190090
• DSSTox Substance ID: DTXSID0074392
• Nikkaji Number: J2.427.613I
• Wikidata: Q76422844
• Mol file: 21016-46-6.mol

Synonyms:21016-46-6;2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-;ethyl (E)-2,4-dimethylpent-2-enoate;ethyl 2,4-dimethyl-2-pentenoate;ethyl (2E)-2,4-dimethyl-2-pentenoate;SCHEMBL5076118;DTXSID0074392;ethyl-2,4-dimethyl-2-pentenoate;AAYYTNPAPOADFH-SOFGYWHQSA-N;ethyl (E)-2, 4-dimethylpent-2-enoate;NS00021845;(E)-2,4-dimethyl-pent-2-enoic acid ethyl ester

Chemical Property of 2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-

Chemical Property:

• Vapor Pressure: 0.0515mmHg at 25°C
• Melting Point: -9.25°C (estimate)
• Refractive Index: 1.4254 (estimate)
• Boiling Point: 217.1°C at 760 mmHg
• Flash Point: 123.7°C
• PSA: 37.30000
• Density: 0.967g/cm³
• LogP: 1.67330
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 156.115029749
• Heavy Atom Count: 11
• Complexity: 157

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 34-43-36
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-

There total 11 articles about 2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)- 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: 95.0%

ethyl (Z)-2,4-dimethylpent-2-enoate (21016-47-7) → 2,4-dimethyl-pent-2-enioc acid ethyl ester (21016-46-6)

Guidance literature:

diphenyldisulfane; In tetrahydrofuran; for 9h; Heating;

DOI:10.1055/s-1990-27110

Reference yield: 79.0%

isobutyraldehyde (78-84-2) + (carbethoxyethylidene)triphenylphosphorane (21382-82-1) → 2,4-dimethyl-pent-2-enioc acid ethyl ester (21016-46-6)

Guidance literature:

In dichloromethane; at 0 - 23 ℃; for 4.08333h; Inert atmosphere;

DOI:10.1021/ol401354a

Reference yield: 64.0%

Ethyl propionate (105-37-3,20741-13-3) + isobutyraldehyde (78-84-2) → 2,4-dimethyl-pent-2-enioc acid ethyl ester (21016-46-6)

Guidance literature:

Ethyl propionate; With ethanol; sodium hydride; at 0 ℃;

isobutyraldehyde; In ethanol; at 0 ℃; for 0.5h; Further stages.;

DOI:10.1002/anie.200602601

upstream raw materials:

ethyl 2-diethoxyphosphorylpropionate

isobutyraldehyde

(carbethoxyethylidene)triphenylphosphorane

ethyl (Z)-2,4-dimethylpent-2-enoate

Downstream raw materials:

4,6-Dimethyl-(E,E)-heptadiensaeure