4-Oxo-2-propylpentanoic acid

Base Information

• Chemical Name: 4-Oxo-2-propylpentanoic acid
• CAS No.: 688-04-0
• Molecular Formula: C8H14O3
• Molecular Weight: 158.19500
• DSSTox Substance ID: DTXSID50395655
• Nikkaji Number: J601.804A
• Wikidata: Q27149691
• ChEMBL ID: CHEMBL3706508
• Mol file: 688-04-0.mol

Synonyms:4-oxo-2-propylpentanoic acid;688-04-0;4-oxo-2-propyl-valeric acid;Pentanoic acid, 4-oxo-2-propyl-;4-Keto-VPA;2-n-Propyl-4-oxopentanoic acid;4-Oxovalproic acid;4-Ketovalproic acid;4-oxo-2-propylpentanoicacid;SCHEMBL5605600;CHEMBL3706508;CHEBI:80641;DTXSID50395655;BBL028989;MFCD00778675;STK801961;AKOS005622651;AS-58973;CS-0313443;A854169;Q27149691

Chemical Property of 4-Oxo-2-propylpentanoic acid

Chemical Property:

• Boiling Point: 162-163 °C(Press: 15 Torr)
• PKA: 4.82±0.23(Predicted)
• PSA: 54.37000
• Density: 1.035±0.06 g/cm3(Predicted)
• LogP: 1.46640
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

4-Oxo-2-propylpentanoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CC(=O)C)C(=O)O
• Uses: 4-Oxovalproic acid is a metabolite of valproic acid.

Technology Process of 4-Oxo-2-propylpentanoic acid

There total 7 articles about 4-Oxo-2-propylpentanoic 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:

(+/-)-2-n-propyl-4-pentynoic acid (24102-11-2,136378-13-7,136378-14-8) → (+/-)-2-n-propyl-4-oxo-pentanoic acid (688-04-0)

Guidance literature:

With water; mercury(II) sulfate;

DOI:10.1002/jps.2600821214

Reference yield:

diethyl propylmalonate (2163-48-6) → (+/-)-2-n-propyl-4-oxo-pentanoic acid (688-04-0)

Guidance literature:

Multi-step reaction with 2 steps

2: H₂O, acid, HgSO₄

With water; mercury(II) sulfate;

DOI:10.1002/jps.2600821214

Reference yield:

potassium cyanide (151-50-8) → (+/-)-2-n-propyl-4-oxo-pentanoic acid (688-04-0)

Guidance literature:

With ethanol; folgendes Kochen mit Salzsaeure und Essigsaeure;

upstream raw materials:

4-hydroxymethyl-hept-6-en-2-one

5-methylene-4-propyl-dec-6t-en-2-one

(+/-)-2-n-propyl-4-pentynoic acid

potassium cyanide

Refernces