2,2-Dimethylpropyl butanoate

Base Information

• Chemical Name: 2,2-Dimethylpropyl butanoate
• CAS No.: 2050-00-2
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• DSSTox Substance ID: DTXSID60942674
• Nikkaji Number: J427.745G
• Wikidata: Q82919681
• Mol file: 2050-00-2.mol

Synonyms:2,2-dimethylpropyl butanoate;neopentyl n-butyrate;Neopentyl butyrate #;Butanoic acid, 2,2-dimethylpropyl ester;Butanoic acid neopentyl ester;SCHEMBL517466;DTXSID60942674;BLTRSYBDPNEMNK-UHFFFAOYSA-N;AKOS006281842

Chemical Property of 2,2-Dimethylpropyl butanoate

Chemical Property:

• Vapor Pressure: 1.97mmHg at 25°C
• Melting Point: -73°C (estimate)
• Refractive Index: 1.3845 (estimate)
• Boiling Point: 164.4°C at 760 mmHg
• Flash Point: 52.1°C
• PSA: 26.30000
• Density: 0.876g/cm³
• LogP: 2.51830
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 122

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)OCC(C)(C)C

Technology Process of 2,2-Dimethylpropyl butanoate

There total 5 articles about 2,2-Dimethylpropyl butanoate 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: 34.0%

tert-Amyl alcohol (75-85-4) + butyraldehyde (123-72-8) → tert-amyl butyrate (2050-00-2)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; bromine; sodium hydrogencarbonate; In dichloromethane; water;

DOI:10.1016/0040-4039(90)80204-Y

Reference yield:

2-methyl-but-2-ene (513-35-9) + 2-Methyl-1-butene (563-46-2) + butyric acid (107-92-6) → tert-Amyl alcohol (75-85-4) + tert-amyl butyrate (2050-00-2)

Guidance literature:

With sulfonic cation-exchange resin KU-23; at -18.1 ℃; Product distribution; var. temp., var. time;

Reference yield:

tert-Amyl alcohol (75-85-4) + butyryl chloride (141-75-3) → tert-amyl butyrate (2050-00-2)

Guidance literature:

With diethyl ether; magnesium;

upstream raw materials:

tert-Amyl alcohol

butyryl chloride

2-methyl-but-2-ene

butyric acid

Downstream raw materials:

2-methyl-but-2-ene

butyric acid

Refernces

• 1、 Kashkarova, I. B.,Rozhnov, A. M.,Verevkin, S. P.. "CHEMICAL EQUILIBRIUM IN THE ISOAMYLENES-BUTYRIC ACID-tert-AMYL BUTYRATE REACTION SYSTEM". . p. 1305 - 1308. Retrieved 2007/10/02.