3,3-Dimethylbutyric acid

Base Information

• Chemical Name: 3,3-Dimethylbutyric acid
• CAS No.: 1070-83-3
• Deprecated CAS: 852148-42-6
• Molecular Formula: C6H12O2
• Molecular Weight: 116.16
• Hs Code.: 29159000
• European Community (EC) Number: 213-982-2
• NSC Number: 4537
• UNII: Q80K0TZQ55
• DSSTox Substance ID: DTXSID0061450
• Nikkaji Number: J99.929F
• Wikidata: Q27117927
• Metabolomics Workbench ID: 149
• ChEMBL ID: CHEMBL1232385
• Mol file: 1070-83-3.mol

Synonyms:3,3-DIMETHYLBUTYRIC ACID;1070-83-3;3,3-Dimethylbutanoic acid;tert-Butylacetic acid;t-Butylacetic acid;Butanoic acid, 3,3-dimethyl-;3,3-dimethyl-butanoic acid;Butyric acid, 3,3-dimethyl-;3,3-dimethyl-butyric acid;UNII-Q80K0TZQ55;3,3-Dimethyl-n-butyric acid;Q80K0TZQ55;CHEBI:38647;NSC 4537;NSC-4537;EINECS 213-982-2;AI3-19252;tert-Butyric acid;tertbutylacetic acid;MFCD00002715;Butyric acid,3-dimethyl-;Butanoic acid,3-dimethyl-;(CH3)3CCH2COOH;3,3-dimethyl butanoic acid;SCHEMBL71379;3,3-DIMETHYLBUTYRICACID;CHEMBL1232385;DTXSID0061450;DES-AMINO T-BUTYL GLYCINE;NSC4537;3,3-Dimethylbutyric acid, 98%;TERT-BUTYLACETIC ACID [MI];BCP21764;STR03445;LMFA01020079;STL168054;AKOS000119558;CS-W013611;AM20080023;B0826;FT-0614077;EN300-20499;BUTYRIC ACID, .BETA.,.BETA.-DIMETHYL-;D78179;J-511082;Q27117927;F2191-0081;Z104478420

Chemical Property of 3,3-Dimethylbutyric acid

Chemical Property:

• Appearance/Colour: clear colorless crystal
• Vapor Pressure: 0.286mmHg at 25°C
• Melting Point: -11 °C(lit.)
• Refractive Index: n20/D 1.411(lit.)
• Boiling Point: 187.3 °C at 760 mmHg
• PKA: 4.79±0.10(Predicted)
• Flash Point: 80.6 °C
• PSA: 37.30000
• Density: 0.95 g/cm³
• LogP: 1.50720
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Soluble in water (19g/L).
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 116.083729621
• Heavy Atom Count: 8
• Complexity: 89.2

Purity/Quality:

99% , ^*data from raw suppliers

3,3-Dimethylbutyric acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,Xi
• Hazard Codes: C,Xi
• Statements: 34
• Safety Statements: 26-36/37/39-45-36/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: CC(C)(C)CC(=O)O
• Uses: 3,3-Dimethylbutyric Acid is used in the synthesis of imidazo[4,5-c]pyridine derivatives as anitmicrobial agents.

Technology Process of 3,3-Dimethylbutyric acid

There total 68 articles about 3,3-Dimethylbutyric 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%

3,3-dimethylbutyrylaldehyde (2987-16-8) → tert-Butylacetic acid (1070-83-3)

Guidance literature:

With dihydrogen peroxide; 7-(trifluoromethyl)-1,10-ethyleneisoalloxazinium chloride; In water; acetonitrile; at 85 ℃; for 18h;

DOI:10.1021/ol301496m

Reference yield: 90.0%

1,1-Dichloroethylene (75-35-4,9002-85-1) + tert-butyl alcohol (75-65-0) → tert-Butylacetic acid (1070-83-3)

Guidance literature:

With sulfuric acid; at 2 ℃; for 0.75h;

DOI:10.1055/s-1985-31243

Reference yield: 85.0%

3,3-dimethylbutanol (624-95-3) → tert-Butylacetic acid (1070-83-3)

Guidance literature:

With potassium hydroxide; oxygen; In 1,2-dimethoxyethane; at 20 ℃; for 14h;

DOI:10.1016/S0040-4039(01)91278-X

upstream raw materials:

tetrachloromethane

2,2,4-trimethylpentane

4,4-dimethyl-pentan-2-one

3,3-dimethylbutanol

Downstream raw materials:

ethyl 3,3-dimethylbutanoate

4,4-dimethylpentanoic acid

methyl 3,3-dimethylbutyrate

isopropyl 3,3-dimethylbutanoate

Refernces

• 1、 Bock et al.. "". . p. 2814,2823. Retrieved 1974.
• 2、 Andraos, John,Kresge, A. Jerry. "Correlation of rates of uncatalyzed and hydroxide-ion catalyzed ketene hydration. A mechanistic application and solvent isotope effects on the uncatalyzed reaction". . p. 508 - 515. Retrieved 2000.
• 3、 Bhat, Narayan G.,Varghese, Nisha. "Novel diastereoselective synthesis of (E)-gem-dimetalloalkenes containing boron and germanium: An easy access to alkyl trimethylgermyl ketones and carboxylic acids". . p. 2023 - 2024. Retrieved 2007.
• 4、 Nametkin,Zabrodina. "-". . . Retrieved 1951.
• 5、 Hazari, Nilay,Hopmann, Kathrin H.,Martin, Ruben,Obst, Marc F.,Odena, Carlota,Somerville, Rosie J.. "Ni(I)-Alkyl Complexes Bearing Phenanthroline Ligands: Experimental Evidence for CO2Insertion at Ni(I) Centers". . p. 10936 - 10941. Retrieved 2020.
• 6、 -. "Preparation method of bimetallic catalyst oxidation aldehyde synthetic carboxylic acid (by machine translation)". Paragraph 0046-0047. . Retrieved 2020/05/30.
• 7、 Dai, Peng-Fei,Qu, Jian-Ping,Kang, Yan-Biao. "Organocatalyzed Aerobic Oxidation of Aldehydes to Acids". supporting information. p. 1393 - 1396. Retrieved 2019/02/26.