5-(2-ETHYLTHIO PROPYL)-1,3-CYCLOHEXANEDIONE
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5-(2-ETHYLTHIO PROPYL)-1,3-CYCLOHEXANEDIONE
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CAS No:
87476-15-1
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Formula:
C11H18O2S
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Chemical Name:
5-(2-ETHYLTHIO PROPYL)-1,3-CYCLOHEXANEDIONE
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Synonyms:
5-(2-ETHYLTHIO PROPYL)-1,3-CYCLOHEXANEDIONE
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CAS No:
5-(2-ETHYLTHIO PROPYL)-1,3-CYCLOHEXANEDIONE Use and Manufacturing
The preparation method is based on butene-2-aldehyde as a raw material, reacts with ethyl mercaptan in the presence of a tertiary amine catalyst to generate 3-ethylthiobutanal, and then refluxes with ethyl acetoacetate and sodium ethoxide in ethanol for 18 hours. The intermediate 6-ethylthio-3-hepten-2-one is prepared, which is then reacted with dimethyl malonate and cyclized to obtain 4-carbonylethoxy-5-[2-(ethylthio ) Propyl]-1, 3-cyclohexanedione, refluxed in methanol and sodium hydroxide solution for 2-5 hours, hydrolyzed and decarboxylated to obtain the product.
5-[2-(Ethylthio)propyl]-1,3-cyclohexanedione is an intermediate of the herbicide dimethoprim.
Computed Properties
Molecular Weight:214.33
XLogP3:1.7
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:214.10275099
Monoisotopic Mass:214.10275099
Topological Polar Surface Area:59.4
Heavy Atom Count:14
Complexity:209
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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5-(2-ETHYLTHIO PROPYL)-1,3-CYCLOHEXANEDIONE
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