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CAS 68693-53-8

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Methyl 2-isothiocyanatobutanoate

Description:
Methyl 2-isothiocyanatobutanoate, with the CAS number 68693-53-8, is an organic compound characterized by the presence of an isothiocyanate functional group attached to a butanoate structure. This compound typically appears as a colorless to pale yellow liquid and has a distinctive pungent odor, characteristic of isothiocyanates. It is soluble in organic solvents but has limited solubility in water. Methyl 2-isothiocyanatobutanoate is known for its potential applications in the fields of agriculture and food science, particularly as a natural pesticide and flavoring agent. The isothiocyanate group is notable for its biological activity, including antimicrobial and antifungal properties. Additionally, this compound may undergo hydrolysis in the presence of water, leading to the formation of thiocyanate and other derivatives. As with many isothiocyanates, it should be handled with care due to its potential irritant effects on the skin and respiratory system. Proper safety measures and handling protocols are essential when working with this substance in laboratory or industrial settings.
Formula:C6H9NO2S
InChI:InChI=1S/C6H9NO2S/c1-3-5(7-4-10)6(8)9-2/h5H,3H2,1-2H3
InChI key:InChIKey=JQEICALGZPXFNA-UHFFFAOYSA-N
SMILES:C(C(OC)=O)(N=C=S)CC
Synonyms:
  • Butanoic acid, 2-isothiocyanato-, methyl ester
  • Methyl 2-Isothiocyanatobutanoate
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