Butanoic acid, 2-chloroethyl ester

Base Information

• Chemical Name: Butanoic acid, 2-chloroethyl ester
• CAS No.: 6065-72-1
• Molecular Formula: C6H11ClO2
• Molecular Weight: 150.605
• DSSTox Substance ID: DTXSID80392672
• Nikkaji Number: J767.539I
• Wikidata: Q82191037
• Mol file: 6065-72-1.mol

Synonyms:6065-72-1;Butanoic acid, 2-chloroethyl ester;monochloroethyl butyrate;SCHEMBL5498642;Butyric acid 2-chloroethyl ester;DTXSID80392672;AKOS006292571

Chemical Property of Butanoic acid, 2-chloroethyl ester

Chemical Property:

• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 150.0447573
• Heavy Atom Count: 9
• Complexity: 83.1

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)OCCCl

Technology Process of Butanoic acid, 2-chloroethyl ester

There total 4 articles about Butanoic acid, 2-chloroethyl 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:

n-butyraldehyde diethylenechlorohydrin acetal (23155-71-7) → 2-chloro-1-acetoxyethane (542-58-5) + 2-chloroethyl butanoate (6065-72-1)

Guidance literature:

With caro's acid; acetic acid; at 34.85 ℃; Rate constant; Kinetics; Thermodynamic data; var. temp.; ΔH(excit.), ΔS(excit.), ΔG(excit.);

Reference yield:

Butyric acid (R)-1-methyl-2-phenoxy-ethyl ester (174309-44-5) → 2-chloroethyl butanoate (6065-72-1) + 1-phenoxy-2-propanol (770-35-4,130879-97-9)

Guidance literature:

In hexane; at 30 ℃; Equilibrium constant; lipase B from Candida antarctica;

DOI:10.1016/0957-4166(96)00421-1

Reference yield:

Butyric acid (R)-2-benzyloxy-1-methyl-ethyl ester → 2-chloroethyl butanoate (6065-72-1) + benzyloxy-2-propanol (13807-91-5)

Guidance literature:

In hexane; at 30 ℃; Equilibrium constant; lipase B from Candida antarctica;

DOI:10.1016/0957-4166(96)00421-1

upstream raw materials:

Butyric acid (R)-1-methyl-2-phenoxy-ethyl ester

n-butyraldehyde diethylenechlorohydrin acetal

Downstream raw materials:

Butyric acid 4-amino-cyclohexyl ester

1-phenoxy-2-pentyl butanoate

Butyric acid (R)-1-methyl-2-phenoxy-ethyl ester

butyrylcholine chloride

Refernces

• 1、 Hoff, Bard H.,Anthonsen, Henrik W.,Anthonsen, Thorleif. "The enantiomer ratio strongly depends on the alkyl part of the acyl donor in transesterification with lipase B from Candida antarctica". . p. 3187 - 3192. Retrieved 2007/10/03.