Isobutylmalonic acid

Base Information

• Chemical Name: Isobutylmalonic acid
• CAS No.: 4361-06-2
• Molecular Formula: C7H12O4
• Molecular Weight: 160.17
• Hs Code.: 2917190090
• European Community (EC) Number: 224-444-1
• NSC Number: 128065
• UNII: LVN9N383AN
• DSSTox Substance ID: DTXSID60195885
• Nikkaji Number: J205.743C
• Wikidata: Q27462611
• Mol file: 4361-06-2.mol

Synonyms:Isobutylmalonic acid;4361-06-2;isobutyl malonic acid;2-(2-methylpropyl)propanedioic acid;LVN9N383AN;NSC-128065;2-Carboxy-4-methylpentanoic acid;Isobutyl-malonsaure;2-Isobutylmalonic acid;UNII-LVN9N383AN;SCHEMBL1200181;MALONIC ACID, ISOBUTYL-;DTXSID60195885;(2-Methylpropyl)propanedioic acid;EINECS 224-444-1;NSC128065;AKOS006277783;NSC 128065;EN300-143663;PROPANEDIOIC ACID, 2-(2-METHYLPROPYL)-;Q27462611;Z1198161254

Chemical Property of Isobutylmalonic acid

Chemical Property:

• Vapor Pressure: 5.2E-05mmHg at 25°C
• Melting Point: 112°C (rough estimate)
• Refractive Index: 1.471
• Boiling Point: 323.8 °C at 760 mmHg
• Flash Point: 163.9 °C
• PSA: 74.60000
• Density: 1.194 g/cm³
• LogP: 0.81790
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 160.07355886
• Heavy Atom Count: 11
• Complexity: 148

Purity/Quality:

99% ^*data from raw suppliers

Isobutylmalonicacid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(C(=O)O)C(=O)O

Technology Process of Isobutylmalonic acid

There total 10 articles about Isobutylmalonic 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: 98.0%

(2-methylpropyl)-propanedioic acid, diethyl ester (10203-58-4) → isobutylmalonic Acid (4361-06-2)

Guidance literature:

With sodium hydroxide; In ethanol; water; at 23 ℃; for 21h; Inert atmosphere;

DOI:10.1021/ja806021y

Reference yield: 90.0%

Isobutyl bromide (78-77-3) + diethyl malonate (105-53-3) → isobutylmalonic Acid (4361-06-2)

Guidance literature:

With sodium ethanolate; In ethanol;

Reference yield:

isobutyl-malonic acid-monoazide → isobutylmalonic Acid (4361-06-2) + LEUCINE (328-39-2,21675-61-6,25248-98-0,70-45-1)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

sodium diethylmalonate

Isobutyl bromide

Isobutyl iodide

sodium diethylmalonate

Downstream raw materials:

Isobutylmalonsaeure-dimethylester

4-Methylpentanoic acid

2-(S)-chloro-4-methylpentanoic acid

isobutyl-malonyl chloride

Refernces

• 1、 Grote, Marius,Schulz, Frank. "Exploring the Promiscuous Enzymatic Activation of Unnatural Polyketide Extender Units in Vitro and in Vivo for Monensin Biosynthesis". . p. 1183 - 1189. Retrieved 2019/03/11.
• 2、 -. "QUINOLINYL MODULATORS OF RORyt". Paragraph 0587; 0588. . Retrieved 2015/04/28.