2,4-Heptadienoic acid

Base Information

• Chemical Name: 2,4-Heptadienoic acid
• CAS No.: 65518-46-9
• Molecular Formula: C7H10O2
• Molecular Weight: 126.155
• UNII: SGE8IQ4R52
• Nikkaji Number: J1.676.415I
• Wikidata: Q27289199
• Mol file: 65518-46-9.mol

Synonyms:2,4-Heptadienoic acid;(2E,4E)-hepta-2,4-dienoic acid;UNII-SGE8IQ4R52;SGE8IQ4R52;2,4-Heptadienoic acid, (2E,4E)-;65518-46-9;hepta-2,4-dienoic acid;17175-86-9;UNII-0D6LAR35HU;0D6LAR35HU;SCHEMBL96605;(2E,4E)-2,4-heptadienoic acid;AKOS022633212;EN300-1828440;EN300-2394705;Q27289199

Chemical Property of 2,4-Heptadienoic acid

Chemical Property:

• Boiling Point: 247.2±9.0 °C(Predicted)
• PSA: 37.30000
• Density: 1.001±0.06 g/cm3(Predicted)
• LogP: 1.59340
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 126.068079557
• Heavy Atom Count: 9
• Complexity: 134

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

2,4-Heptadienoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 2,4-Heptadienoic acid

There total 7 articles about 2,4-Heptadienoic acid 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%

(2E,4E)-Hepta-2,4-dienoic acid methyl ester (39924-42-0,56424-97-6,88399-99-9) → (2E,4E)-Hepta-2,4-dienoic acid (17175-86-9,50915-66-7,65518-46-9)

Guidance literature:

With potassium hydroxide; In methanol; for 12h; Ambient temperature;

DOI:10.1055/s-1987-27905

Reference yield: 92.0%

ethyl (2E,4E)-hepta-2,4-dienoate (54542-33-5) → (2E,4E)-hepta-2,4-dienoic acid (65518-46-9)

Guidance literature:

With sodium hydroxide; In methanol; at 50 ℃; for 0.833333h;

DOI:10.1002/1099-0690(200202)2002:4<736::AID-EJOC736>3.0.CO;2-6

Reference yield:

trans-2-pentenal (1576-87-0) → (2E,4E)-Hepta-2,4-dienoic acid (17175-86-9,50915-66-7,65518-46-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: lithium chloride; 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 0.17 h / 20 °C

1.2: 3 h / 20 °C

2.1: sodium hydroxide / methanol; water; diethyl ether / 74 h / 20 °C

With 1,8-diazabicyclo[5.4.0]undec-7-ene; lithium chloride; sodium hydroxide; In methanol; diethyl ether; water; acetonitrile;

DOI:10.1002/anie.201404804

upstream raw materials:

(2E,4E)-hepta-2,4-dienal

trans-2-pentenal

malonic acid

1-hexyn-3-ol

Downstream raw materials:

(2E,4E)-hepta-2,4-dienal

2-methylphenyl acetate

2-hexa-1,3t-dien-t-yl-1,3-diphenyl-imidazolidine