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CAS 23023-13-4

:

1-(1,3-Benzodioxol-5-yl)-2-butanone

Description:
1-(1,3-Benzodioxol-5-yl)-2-butanone, also known as safrole, is an organic compound characterized by its aromatic structure and the presence of a dioxole ring. It is a colorless to pale yellow liquid with a sweet, spicy odor reminiscent of sassafras. This compound is primarily known for its use in the synthesis of various fragrances and flavoring agents, as well as in the production of certain pharmaceuticals. Safrole is also notable for its role as a precursor in the illicit synthesis of the psychoactive substance MDMA. The compound exhibits moderate solubility in water and is more soluble in organic solvents. Its chemical structure includes a butanone moiety, which contributes to its reactivity and potential applications in organic synthesis. However, safrole is regulated in many countries due to its association with health risks, including potential carcinogenic effects. As such, its use is often restricted, and safety precautions are necessary when handling this substance in laboratory or industrial settings.
Formula:C11H12O3
InChI:InChI=1S/C11H12O3/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6H,2,5,7H2,1H3
InChI key:InChIKey=SWKXHWCUDGJLNA-UHFFFAOYSA-N
SMILES:C(C(CC)=O)C=1C=C2C(=CC1)OCO2
Synonyms:
  • 1-(1,3-Benzodioxol-5-Yl)Butan-2-One
  • 1-(1,3-Benzodioxol-5-yl)-2-butanone
  • 1-(1,3-Benzodioxol-5-yl)-2-butanone~Ethyl piperonyl ketone
  • 1-(2H-1,3-Benzodioxol-5-yl)butan-2-one
  • 1-(Benzo[d][1,3]dioxol-5-yl)butan-2-one
  • 2-Butanone, 1-(1,3-benzodioxol-5-yl)-
  • 2-Butanone, 1-[3,4-(methylenedioxy)phenyl]-
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