3-Methyl-2-hexenoic acid

Base Information

• Chemical Name: 3-Methyl-2-hexenoic acid
• CAS No.: 35205-70-0
• Molecular Formula: C7H12O2
• Molecular Weight: 128.171
• Hs Code.: 2916199590
• European Community (EC) Number: 696-310-4,848-137-2
• UNII: Q98FU4WJ65
• DSSTox Substance ID: DTXSID701020850
• Nikkaji Number: J564.229I,J799.503B
• Wikipedia: Trans-3-Methyl-2-hexenoic_acid
• Wikidata: Q3487540
• Metabolomics Workbench ID: 1133
• Mol file: 35205-70-0.mol

Synonyms:3-methyl-2-hexenoic acid;3-methyl-2-hexenoic acid, (2E)-;trans-3-methyl-2-hexenoic acid

Chemical Property of 3-Methyl-2-hexenoic acid

Chemical Property:

• Vapor Pressure: 0.0319mmHg at 25°C
• PSA: 37.30000
• LogP: 1.81740
• XLogP3: 2.2
• 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:

99% ^*data from raw suppliers

(2E)-3-methylhex-2-enoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Methyl-2-hexenoic acid

There total 7 articles about 3-Methyl-2-hexenoic 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: 72.8%

→ 3-methyl-2-hexenoic acid (35205-70-0)

Guidance literature:

With potassium hydroxide; In methanol; for 0.00555556h; Reflux;

Reference yield:

3-hydroxy-3-methyl-hexanoic acid (58888-76-9) → 3-methyl-2-hexenoic acid (35205-70-0)

Guidance literature:

With acetic anhydride; ein Gemisch von Stereoisomeren;

Reference yield:

ethyl 3-methylhex-2-enoate (15677-00-6) → 3-methyl-2-hexenoic acid (35205-70-0)

Guidance literature:

With water; potassium hydroxide; at 80 ℃;

DOI:10.1021/acsinfecdis.8b00325

upstream raw materials:

(E)-3-methylhex-2-enenitrile

2-Pentanone

ethyl bromoacetate

3-hydroxy-3-methyl-hexanoic acid

Downstream raw materials:

3-methyl-5-phenyl-hexanoic acid

oxalic acid

2-Pentanone

Refernces

• 1、 Wu, Jie,Mu, Ran,Sun, Mingna,Zhao, Nan,Pan, Miaomiao,Li, Hongshuang,Dong, Yi,Sun, Zhaogang,Bai, Jie,Hu, Minwan,Nathan, Carl F.,Javid, Babak,Liu, Gang. "Derivatives of Natural Product Agrimophol as Disruptors of Intrabacterial pH Homeostasis in Mycobacterium tuberculosis". . p. 1087 - 1104. Retrieved 2019/05/22.