Pentanoic-5,5,5-d3 acid, 2-(propyl-3,3,3-d3)-

Base Information

• Chemical Name: Pentanoic-5,5,5-d3 acid, 2-(propyl-3,3,3-d3)-
• CAS No.: 87745-18-4
• Molecular Formula: C₈H₁₆O₂
• Molecular Weight: 159.095
• European Community (EC) Number: 804-489-9
• DSSTox Substance ID: DTXSID00236605
• Wikidata: Q83118578
• Mol file: 87745-18-4.mol

Synonyms:Valproic Acid-d6;87745-18-4;Pentanoic-5,5,5-d3 acid, 2-(propyl-3,3,3-d3)-;5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoic acid;2-(Propyl-3,3,3-d3)pentanoic-5,5,5-d3 Acid;2-Propylvaleric Acid-d6;Valproic Acid D6;C8H10D6O2;DTXSID00236605;C8-H10-D6-O2;AKOS030254404;CS-O-02947;HY-10585S1;MS-22851;CS-0203163;2-[(3,3,3-?H?)propyl](5,5,5-?H?)pentanoic acid

Chemical Property of Pentanoic-5,5,5-d3 acid, 2-(propyl-3,3,3-d3)-

Chemical Property:

• Vapor Pressure: 0.0435mmHg at 25°C
• Boiling Point: 2200C
• Flash Point: 116.6°C
• PSA: 37.30000
• Density: 0.965g/cm³
• LogP: 2.28740
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 150.152690225
• Heavy Atom Count: 10
• Complexity: 93.4

Purity/Quality:

97% ^*data from raw suppliers

Valproic Acid-d6 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,T
• Hazard Codes: F,T
• Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CCC)C(=O)O
• Isomeric SMILES: [2H]C([2H])([2H])CCC(CCC([2H])([2H])[2H])C(=O)O
• Uses: Antiepileptic; increases levels of -aminobutyric acid(GABA) in the brain. Anticonvulsant that also has efficacy as a mood stabilizer in bipolar disorder Antiepileptic; increases levels of -aminobutyric acid(GABA) in the brain. Anticonvulsant that also has efficacy as a mood stabilizer in bipolar disorder.

Technology Process of Pentanoic-5,5,5-d3 acid, 2-(propyl-3,3,3-d3)-

There total 3 articles about Pentanoic-5,5,5-d3 acid, 2-(propyl-3,3,3-d3)- 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: 100.0%

valproic acid (99-66-1) → valproic acid (345909-03-7,87745-17-3,87745-18-4)

Guidance literature:

valproic acid; With d8-isopropanol; 10% Pt/activated carbon; water-d2; at 120 ℃; for 24h;

With water; sodium hydroxide; at 70 ℃; for 24h; Reagent/catalyst;

DOI:10.1002/adsc.201600363

Reference yield:

C13H18(2)H6O4 → di-(<3,3,3-2H3>propyl)acetic acid (87745-18-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide / ethanol / 8 h / Heating

2: 1.39 g / 190 - 200 °C

With sodium hydroxide; In ethanol;

DOI:10.1002/jps.2600730415

Reference yield:

C9H10(2)H6O4 → di-(<3,3,3-2H3>propyl)acetic acid (87745-18-4)

Guidance literature:

at 190 - 200 ℃;

DOI:10.1002/jps.2600730415

upstream raw materials:

valproic acid