Acetic acid, chloro-, isobutyl ester

Base Information

• Chemical Name: Acetic acid, chloro-, isobutyl ester
• CAS No.: 13361-35-8
• Molecular Formula: C6H11ClO2
• Molecular Weight: 150.605
• NSC Number: 404439
• UNII: 8CPJ78Q243
• DSSTox Substance ID: DTXSID80158199
• Nikkaji Number: J512.374G
• Wikidata: Q83026370
• Mol file: 13361-35-8.mol

Synonyms:2-methylpropyl 2-chloroacetate;Isobutyl chloroacetate;13361-35-8;Acetic acid, chloro-, isobutyl ester;Acetic acid, chloro-, 2-methylpropyl ester;NSC-404439;Chloroacetic acid isobutyl ester;isobutyl 2-chloroacetate;Acetic acid, 2-chloro-, 2-methylpropyl ester;2-Methylpropyl Chloroacetate;SCHEMBL142561;chloro-acetic acid isobutyl ester;DTXSID80158199;8CPJ78Q243;NSC404439;AKOS006274051;2-METHYLPROPYL MONOCHLOROACETATE;NSC 404439;Chloroacetic acid, 2-methylpropyl ester

Chemical Property of Acetic acid, chloro-, isobutyl ester

Chemical Property:

• Vapor Pressure: 1.74mmHg at 25°C
• Boiling Point: 167°Cat760mmHg
• Flash Point: 62°C
• Density: 1.054g/cm³
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 150.0447573
• Heavy Atom Count: 9
• Complexity: 91.1

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)COC(=O)CCl

Technology Process of Acetic acid, chloro-, isobutyl ester

There total 3 articles about Acetic acid, chloro-, isobutyl ester 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: 94.0%

2-methyl-propan-1-ol (78-83-1) + chloroacetyl chloride (79-04-9) → isobutyl chloroacetate (13361-35-8)

Guidance literature:

With pyridine; In diethyl ether; at 0 - 20 ℃; for 4h;

Reference yield: 80.0%

2-methyl-propan-1-ol (78-83-1) + chloroacetic acid (79-11-8) → isobutyl chloroacetate (13361-35-8)

Guidance literature:

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

Reference yield:

isobutyl 2-diazoacetate (50639-30-0) → isobutyl chloroacetate (13361-35-8)

Guidance literature:

With hydrogenchloride; In water;

DOI:10.1002/rcm.6457

upstream raw materials:

2-methyl-propan-1-ol

chloroacetic acid

chloroacetyl chloride

isobutyl 2-diazoacetate

Downstream raw materials:

(4-oxo-2-phenyl-4H-chromen-7-yloxy)-acetic acid isobutyl ester

4-chloro-2-methylphenoxyacetic acid isobutyl ester

2,4-dichlorophenoxyacetic acid isobutyl ester

isobutyl phenoxyacetate

Refernces

• 1、 Barbosa-Filho, José M.,Brand?o, Maria Cláudia R.,Lima, Edeltrudes O.,Lira, Bruno F.,Neto, Hermes D.,Souza, Helivaldo D. S.,Trindade, Emmely O.,de Athayde-Filho, Petr?nio F.. "New Diesters Derived from Piperine: In silico Study and Evaluation of Their Antimicrobial Potential". . p. 1668 - 1678. Retrieved 2020/10/09.
• 2、 -. "Cinchona-alkaloid-based catalysts, and asymmetric alcoholysis of cyclic anhydrides using them". Page/Page column 29. . Retrieved 2008/06/13.