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329606 Sigma-Aldrich

Isosafrol

mixture of cis and trans

Synonym: 1,2-Methylenedioxy-4-propenylbenzene

  • CAS Number 120-58-1

  • Empirical Formula (Hill Notation) C10H10O2

  • Molecular Weight 162.19

  •  Beilstein/REAXYS Number 82640

  •  EC Number 204-410-2

  •  MDL number MFCD00005838

  •  PubChem Substance ID 24859803

  •  NACRES NA.22

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Properties

Related Categories Acyclic, Alkenes, Building Blocks, Chemical Synthesis, Organic Building Blocks More...
Quality Level   100
refractive index   n20/D 1.573 (lit.)
bp   77-86 °C/3.5 mmHg (lit.)
density   1.12 g/mL at 25 °C (lit.)
SMILES string   C\C=C\c1ccc2OCOc2c1
InChI   1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
InChI key   VHVOLFRBFDOUSH-NSCUHMNNSA-N

Description

General description

Isosafrol is also referred as 1,2-methylenedioxy-4(1-propenyl)benzene. It is an important intermediate for the synthesis of drugs like L-DOPA. Peracid oxidation of isosafrole yields isomers of 2,4-dimethyl-3,5-bis(3,4-methylenedioxyphenyl)tetrahydrofuran. Encapsulated vanadyl compounds in Y-zeolite pores catalyzed isosafrol oxidation under microwave irradiation was reported.

Application

Isosafrol was used in preparation of 1-(3,4-methylenedioxyphenyl)-2-propanone (MDP-2-P or PMK).

Packaging

25 mL in glass bottle

Other Notes

Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 329606.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Safety & Documentation

Safety Information

Symbol 
GHS07  GHS07
Signal word 
Warning
Hazard statements 
Precautionary statements 
RIDADR 
UN 3082 9 / PGIII
WGK Germany 
WGK 3
RTECS 
DA5950000
Flash Point(F) 
235.4 °F - closed cup
Flash Point(C) 
113 °C - closed cup
Protocols & Articles
Peer-Reviewed Papers
15

References

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