3-Hydroxyvalproic acid

Base Information

• Chemical Name: 3-Hydroxyvalproic acid
• CAS No.: 58888-84-9
• Molecular Formula: C₈H₁₆O₃
• Molecular Weight: 160.213
• UNII: CW51396YVP
• DSSTox Substance ID: DTXSID10974384
• Nikkaji Number: J362.522B
• Wikidata: Q27149684
• Metabolomics Workbench ID: 42521
• ChEMBL ID: CHEMBL3706502
• Mol file: 58888-84-9.mol

Synonyms:3-Hydroxyvalproic acid;3-Hydroxy-2-propylpentanoic acid;58888-84-9;3-Hydroxy Valproic Acid;2-Propyl-3-hydroxypentanoic acid;3-OH-VPA;2-n-Propyl-3-hydroxypentanoic acid;3-Hydroxy-valproic acid;CW51396YVP;Pentanoic acid, 3-hydroxy-2-propyl-;2-PROPYL-3-HYDROXYPENTANOICACID;UNII-CW51396YVP;SCHEMBL1000793;3-Hydroxy-2-propylpentanoicacid;CHEMBL3706502;CHEBI:80637;DTXSID10974384;LMFA01050494;AKOS006272875;2-PROPYL-3-HYDROXYVALERIC ACID;FT-0670213;EN300-1296842;Q27149684

Chemical Property of 3-Hydroxyvalproic acid

Chemical Property:

• Vapor Pressure: 0.000445mmHg at 25°C
• Boiling Point: 280.7°C at 760 mmHg
• PKA: 4.43±0.40(Predicted)
• Flash Point: 137.8°C
• PSA: 57.53000
• Density: 1.043g/cm³
• LogP: 1.25820
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 160.109944368
• Heavy Atom Count: 11
• Complexity: 123

Purity/Quality:

98%Min ^*data from raw suppliers

3-Hydroxy Valproic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C(CC)O)C(=O)O
• Uses: A metabolite of Valproic Acid A metabolite of Valproic Acid.

Technology Process of 3-Hydroxyvalproic acid

There total 2 articles about 3-Hydroxyvalproic 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:

3-Acetoxy-2-propyl-pentanoic acid methyl ester → 3-Hydroxyvalproic acid (58888-84-9)

Guidance literature:

With sodium hydroxide; In ethanol; at 80 ℃; for 3h;

DOI:10.1248/cpb.45.981

Reference yield:

propionaldehyde (123-38-6) + valeric acid (109-52-4) → 3-Hydroxyvalproic acid (58888-84-9)

Guidance literature:

Multistep reaction; (i) naphthalene, Li, THF, (ii) /BRN= 506010/;

upstream raw materials:

propionaldehyde

valeric acid

Refernces

• 1、 Taillandier,Benoit Guyod,Boucherle,et al.. "Research in dipropylacetic series. XII. Aliphatic ramified acids and alcohols with anticonvulsant activity". . p. 453 - 462. Retrieved 2007/10/05.