Hexa-4,5-dienoic Acid

Base Information

• Chemical Name: Hexa-4,5-dienoic Acid
• CAS No.: 72038-67-6
• Molecular Formula: C6H8 O2
• Molecular Weight: 112.128
• European Community (EC) Number: 862-189-3
• DSSTox Substance ID: DTXSID00456447
• Nikkaji Number: J1.068.633D
• Mol file: 72038-67-6.mol

Synonyms:Hexa-4,5-dienoic Acid;72038-67-6;4,5-Hexadienoic acid;5-hexadienoic acid;SCHEMBL8760590;DTXSID00456447;Hexa-4,5-dienoic acid, AldrichCPR;AKOS006285054;EN300-7586954

Chemical Property of Hexa-4,5-dienoic Acid

Chemical Property:

• Vapor Pressure: 0.035mmHg at 25°C
• Refractive Index: 1.449
• Boiling Point: 223.747°C at 760 mmHg
• Flash Point: 121.113°C
• PSA: 37.30000
• Density: 0.967g/cm³
• LogP: 1.19230
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 112.052429494
• Heavy Atom Count: 8
• Complexity: 121

Purity/Quality:

95% ^*data from raw suppliers

HEXA-4,5-DIENOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=C=CCCC(=O)O

Technology Process of Hexa-4,5-dienoic Acid

There total 7 articles about Hexa-4,5-dienoic 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: 70.0%

hexa-4,5-dienal (20521-51-1) → hexa-4,5-dienoic acid (72038-67-6)

Guidance literature:

With sodium chlorite; potassium dihydrogenphosphate; 2-methyl-but-2-ene; In water; tert-butyl alcohol;

DOI:10.1016/0040-4020(95)00816-Q

Reference yield: 65.0%

carbon dioxide (124-38-9,18923-20-1) + ethylmagnesium bromide (925-90-6) + propargyl bromide (106-96-7) → hexa-4,5-dienoic acid (72038-67-6)

Guidance literature:

ethylmagnesium bromide; With zirconocene dichloride; In tetrahydrofuran; diethyl ether; at -78 ℃; for 1h;

carbon dioxide; In tetrahydrofuran; diethyl ether; at 0 ℃; for 0.5h; under 760 Torr;

propargyl bromide; With copper(l) iodide; In tetrahydrofuran; diethyl ether; at 60 ℃; for 12h;

DOI:10.1055/s-2005-864807

Reference yield:

hexa-4,5-dien-1-nitrile (82430-88-4) → hexa-4,5-dienoic acid (72038-67-6)

Guidance literature:

With sodium hydroxide; In ethanol; water; at 80 ℃;

DOI:10.1002/chem.202002533

upstream raw materials:

5-bromo-1,2-pentadiene

carbon dioxide

hexa-4,5-dienal

ethylmagnesium bromide

Downstream raw materials:

hex-4-ynoic acid

5-(1-Phenyl-vinyl)-dihydro-furan-2-one

γ-acetyl-γ-butyrolactone

Se-phenyl 4,5-hexadienecarboselenoate