3-Methylbutyl trichloroacetate

Base Information

• Chemical Name: 3-Methylbutyl trichloroacetate
• CAS No.: 57392-55-9
• Molecular Formula: C7H11Cl3O2
• Molecular Weight: 233.52
• NSC Number: 50962
• DSSTox Substance ID: DTXSID10972885
• Nikkaji Number: J191.574F
• Wikidata: Q82956721
• Mol file: 57392-55-9.mol

Synonyms:3-Methylbutyl trichloroacetate;Trichloroacetic acid 3-methylbutyl ester;57392-55-9;Acetic acid, trichloro-, 3-methylbutyl ester;Isopentyl trichloroacetate #;SCHEMBL11333162;DTXSID10972885;HBNLTLLITHPMDZ-UHFFFAOYSA-N;NSC50962;NSC 50962;NSC-50962;trichloro-acetic acid isopentyl ester;Trichloroacetic acid, 3-methylbutyl ester

Chemical Property of 3-Methylbutyl trichloroacetate

Chemical Property:

• Vapor Pressure: 0.136mmHg at 25°C
• Boiling Point: 217°Cat760mmHg
• Flash Point: 77.9°C
• Density: 1.282g/cm³
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 231.982463
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Methylbutyl trichloroacetate

There total 4 articles about 3-Methylbutyl trichloroacetate 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: 74.0%

i-Amyl alcohol (123-51-3) + trichloroacetic acid (76-03-9) → Trichlor-essigsaeure-isopentylester (57392-55-9)

Guidance literature:

With silica gel; In dichloromethane; for 4h; Ambient temperature;

Reference yield:

1,1,1,3,3,3-hexachloro-propan-2-one (116-16-5) + i-Amyl alcohol (123-51-3) → Trichlor-essigsaeure-isopentylester (57392-55-9)

Guidance literature:

With triethylamine;

Reference yield:

acetaldehyde (75-07-0,9002-91-9) + chloral (75-87-6) + aluminium triisopentylate (25016-92-6) → Trichlor-essigsaeure-isopentylester (57392-55-9)

Guidance literature:

upstream raw materials:

acetaldehyde

chloral

aluminium triisopentylate

i-Amyl alcohol

Refernces