2,2-Diethylbutanoic acid

Base Information

• Chemical Name: 2,2-Diethylbutanoic acid
• CAS No.: 813-58-1
• Molecular Formula: C8H16 O2
• Molecular Weight: 144.214
• European Community (EC) Number: 839-312-4
• NSC Number: 407528,938
• UNII: LTX9SZ6QSZ
• DSSTox Substance ID: DTXSID70277141
• Nikkaji Number: J1.331.754B
• Wikidata: Q82008084
• Mol file: 813-58-1.mol

Synonyms:2,2-Diethylbutanoic acid;813-58-1;2,2-DIETHYLBUTYRIC ACID;TRIETHYLACETIC ACID;Butanoic acid, 2,2-diethyl-;NSC-938;NSC-407528;2,2-DIETHYLBUTYRICACID;NSC938;Triathylessigsaure;Acetic acid, triethyl-;LTX9SZ6QSZ;2,2-Diethylbutanoicacid;NCIOpen2_003535;2,2-Diethylbutanoic acid #;SCHEMBL173322;DTXSID70277141;NSC 938;BUTYRIC ACID, 2,2-DIETHYL-;MFCD00053496;NSC407528;AKOS012033538;NSC 407528;CS-0231459;EN300-108409;Z995181774

Chemical Property of 2,2-Diethylbutanoic acid

Chemical Property:

• Vapor Pressure: 0.0275mmHg at 25°C
• Melting Point: 39.5 °C
• Boiling Point: 227.7°C at 760 mmHg
• PKA: 4.99±0.15(Predicted)
• Flash Point: 102.5°C
• PSA: 37.30000
• Density: 0.928g/cm³
• LogP: 2.28740
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 106

Purity/Quality:

99% ^*data from raw suppliers

2,2-DIETHYLBUTYRIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CC)(CC)C(=O)O

Technology Process of 2,2-Diethylbutanoic acid

There total 19 articles about 2,2-Diethylbutanoic 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: 88.0%

ethyl 2,2-diethylbutanoate (34666-17-6) → triethylacetic acid (813-58-1)

Guidance literature:

With potassium tert-butylate; water; In tert-butyl alcohol;

DOI:10.1021/ja00316a033

Reference yield: 60.0%

3,3-diethyl-2-pentanone (17535-47-6) → triethylacetic acid (813-58-1)

Guidance literature:

With nitric acid; at 30 - 80 ℃;

DOI:10.1021/jo0603983

Reference yield: 5.0%

2-Ethylbutanoic acid (88-09-5) + ethyl iodide (75-03-6) → triethylacetic acid (813-58-1)

Guidance literature:

2-Ethylbutanoic acid; With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -15 ℃; for 0.25h; Inert atmosphere;

ethyl iodide; In tetrahydrofuran; hexane; at 20 ℃; for 2h; Inert atmosphere;

DOI:10.1002/anie.202002362

upstream raw materials:

3-Cyan-3-ethylpentan

2,2-diethyl-butyric acid amide

4,4-diethyl-hexan-3-one

ethyl 2,2-diethylbutanoate

Downstream raw materials:

2,2-diethylbutyraldehyde

propylamine

2-Pentanone

hexanal

Refernces

• 1、 Ghiringhelli, Francesca,Ghosh, Kiron Kumar,Mondal, Arup,Uttry, Alexander,Wedi, Philipp,van Gemmeren, Manuel. "Ligand-Enabled γ-C(sp3)?H Olefination of Free Carboxylic Acids". . p. 12848 - 12852. Retrieved 2020/06/25.
• 2、 Wu, Xuesong,Zhao, Yan,Zhang, Guangwu,Ge, Haibo. "Copper-catalyzed site-selective intramolecular amidation of unactivated C(sp3)-H bonds". supporting information. p. 3706 - 3710. Retrieved 2014/04/17.