4-Methylhex-3-enoic acid

Base Information

• Chemical Name: 4-Methylhex-3-enoic acid
• CAS No.: 55665-79-7
• Molecular Formula: C7H12O2
• Molecular Weight: 128.171
• Hs Code.: 2916190090
• European Community (EC) Number: 850-921-4
• Nikkaji Number: J2.991.552K,J2.782.190A
• Mol file: 55665-79-7.mol

Synonyms:4-Methylhex-3-enoic acid;55665-79-7;(E)-4-methylhex-3-enoic acid;4-Methylhex-3-enoicacid;SCHEMBL2639997;VKWJULLMBKNPEC-GQCTYLIASA-N;MFCD19228429;AKOS006376648;DS-8473;90% pound mixture of cis and trans pound(c);EN300-203699;A870139;34935-26-7

Chemical Property of 4-Methylhex-3-enoic acid

Chemical Property:

• Melting Point: -9.25°C (estimate)
• Refractive Index: 1.4512 (589.3 nm 16.7℃)
• Boiling Point: 118℃ (12 Torr)
• PKA: 4.52±0.10(Predicted)
• PSA: 37.30000
• Density: 0.9644
• LogP: 1.81740
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 125

Purity/Quality:

97% ^*data from raw suppliers

4-Methylhex-3-enoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=CCC(=O)O)C
• Isomeric SMILES: CC/C(=C/CC(=O)O)/C
• Uses: 4-Methylhex-3-Enoic Acid could be useful for inhibiting odor formation.

Technology Process of 4-Methylhex-3-enoic acid

There total 6 articles about 4-Methylhex-3-enoic 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: 80.0%

β-isopropenyl-β-propiolactone (43084-06-6) + methylmagnesium bromide (75-16-1) → 4-methyl-hex-3-enoic acid (55665-79-7)

Guidance literature:

With dimethylsulfide; copper(l) iodide; In tetrahydrofuran; at -78 ℃; for 1h;

DOI:10.1246/cl.1981.1307

Reference yield:

→ 4-methyl-hex-3-enoic acid (55665-79-7)

Guidance literature:

With potassium hydroxide; at 104 ℃;

DOI:10.1039/jr9300002064

Reference yield:

4-methylhexa-2,4-dienoic acid (26526-09-0) → 4-methyl-hex-3-enoic acid (55665-79-7)

Guidance literature:

With sodium amalgam; sulfuric acid;

upstream raw materials:

4-methylhexa-2,4-dienoic acid

β-isopropenyl-β-propiolactone

methylmagnesium bromide

2-methylbut-2-enal

Downstream raw materials:

acetic acid

butanone