2-Propyl-2-pentenoic acid

Base Information

• Chemical Name: 2-Propyl-2-pentenoic acid
• CAS No.: 60218-41-9
• Molecular Formula: C8H14O2
• Molecular Weight: 142.19600
• European Community (EC) Number: 809-330-7
• UNII: 6W67L10M6T
• DSSTox Substance ID: DTXSID001306621
• Nikkaji Number: J362.528A,J415.930F
• Wikidata: Q27149689
• Metabolomics Workbench ID: 42523
• ChEMBL ID: CHEMBL117487

Synonyms:(E)-2-ene valproic acid;2-envalproic acid;2-enVPA;2-n-propylpent-2-enoic acid;2-propyl-2-pentenoic acid;2-propyl-2-pentenoic acid, (E)-isomer;2-propyl-2-pentenoic acid, (Z)-isomer;2-propyl-2-pentenoic acid, sodium salt;delta2,3 VPE;delta2-valproic acid;E-delta(2)-valproic acid;trans-2-en-valproate;trans-2-en-VPA;trans-2-ene-valproic acid

Chemical Property of 2-Propyl-2-pentenoic acid

Chemical Property:

• Melting Point: 36 °C
• Boiling Point: 242.9±9.0 °C(Predicted)
• PKA: 5.03±0.36(Predicted)
• PSA: 37.30000
• Density: 0.956±0.06 g/cm3(Predicted)
• LogP: 2.20750
• Storage Temp.: Hygroscopic, -20?C Freezer, Under Inert Atmosphere
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 142.099379685
• Heavy Atom Count: 10
• Complexity: 136

Purity/Quality:

97% ^*data from raw suppliers

(E,Z)-2-Propyl-2-pentenoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 1721109
• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=CCC)C(=O)O
• Isomeric SMILES: CCC/C(=C\CC)/C(=O)O
• Description: (E,Z)-2-propyl-2-Pentenoic acid is a bioactive metabolite of valproic acid that exhibits the same profile and potency of anticonvulsant activity in animal models as its parent compound without any observed teratogenicity and hepatotoxicity.

Technology Process of 2-Propyl-2-pentenoic acid

There total 4 articles about 2-Propyl-2-pentenoic 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:

→ valproate-2-en (60218-41-9)

Guidance literature:

With water; β-ethyl-α-propyl-acrylic acid of Crichton; Electrolysis_.Der Aethylester enthsteht; man verseift den Ester mit alkoholischer Kalilauge;

Reference yield:

→ valproate-2-en (60218-41-9)

Guidance literature:

With phosphorus trichloride; stable β-ethyl-α-propyl-acrylic acid of Blaise ,Bagard; Zersetzung des gebildeten Chlorids durch waessr.Pyridinloesung;

Reference yield:

→ valproate-2-en (60218-41-9)

Guidance literature:

With N,N-diethylaniline; stable β-ethyl-α-propyl-acrylic acid of Blaise ,Bagard;

upstream raw materials:

2,2-dipropylglycolic acid

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