ISOSAFROLE

ISOSAFROLE Basic information
Product Name:ISOSAFROLE
Synonyms:Isosafrole (cis- and trans- mixture);3,4-Methylenebisoxy-1-(1-propenyl)benzene;Isosafrol1,2-(Methylenedioxy)-4-propenylbenzene;1,2-(methylenedioxy)-4-propenyl-benzen;1,2-Methylendioxy-4-propenylbenzol;3,4-(Methylenedioxy)-1-propenylbenzene;3,4-(methylenedioxy)propenylbenzene;3,4-Methylenedihydroxy-1-propenylbenzene
CAS:120-58-1
MF:C10H10O2
MW:162.19
EINECS:204-410-2
Product Categories:
Mol File:120-58-1.mol
ISOSAFROLE Structure
ISOSAFROLE Chemical Properties
Melting point 7.5°C
Boiling point 77-86 °C3.5 mm Hg(lit.)
density 1.12 g/mL at 25 °C(lit.)
refractive index n20/D 1.573(lit.)
Fp >230 °F
storage temp. Store at -20°C
solubility insoluble in H2O; ≥76.4 mg/mL in EtOH; ≥8.8 mg/mL in DMSO
form oil
color yellow
Odorat 10.00 % in dipropylene glycol. sweet sassafrass spicy
Odor Typespicy
Merck 13,5244
LogP3.344 (est)
CAS DataBase Reference120-58-1(CAS DataBase Reference)
IARC3 (Vol. 10, Sup 7) 1987
EPA Substance Registry SystemIsosafrole (120-58-1)
Safety Information
Hazard Codes Xn
Risk Statements 22-38
Safety Statements 36
WGK Germany 3
RTECS DA5950000
HS Code 29329100
Hazardous Substances Data120-58-1(Hazardous Substances Data)
ToxicityLD50 oral in rat: 1340mg/kg
MSDS Information
ProviderLanguage
SigmaAldrich English
ISOSAFROLE Usage And Synthesis
DescriptionIsosafrole has an anise odor. It may be synthesized by alkaline isomerization of safrole using KOH at the boil or an alcoholic NaOH solution at room temperature under pressure.
Chemical PropertiesCLEAR SLIGHTLY YELLOW LIQUID
Chemical PropertiesIsosafrole has an anise-like odor. Use of isosafrole in foods is not permitted in the United States
OccurrenceOf the two isomers (cis- and trans-), the trans-form is the more stable and has been isolated in the pure state, probably occurring in the essential oil of ylang-ylang; it has been identified in the oils of Illicium religiosum and Ligusticum acutilobum Sieb. and Zucc.
UsesManufacture of heliotropin, perfumes, flavors, pesticide synergists.
PreparationFrom safrole by treatment with potassium or sodium hydroxide in the dry state or alcoholic solution, under pressure or at atmospheric pressure (Arctander, 1969).
DefinitionChEBI: Isosafrole is a member of benzodioxoles.
General DescriptionColorless fragrant liquid with odor of anise. Used in small quantities in root beer and sarsaparilla flavors.
Reactivity ProfileISOSAFROLE may react with strong reducing agents.
HazardQuestionable carcinogen.
MetabolismOn oxidation, isosafrole gives rise initially to an allyl alcohol and another, unidentified, conjugated alcohol, which are further oxidized to the vinyl ketone and piperonyl acrolein, respectively. Condensation of On oxidation, isosafrole gives rise initially to an allyl alcohol and another, unidentified, conjugated alcohol, which are further oxidized to the vinyl ketone and piperonyl acrolein, respectively. Condensation of the vinyl ketone with an amine would then lead to the formation of tertiary aminomethylenedioxypropiophenones (Mannich bases) (McKinney, Oswald, Fishbein & Walker, 1972).
ISOSAFROLE Preparation Products And Raw materials
Raw materialsEthanol-->Safrole
Preparation ProductsPiperonyl aldehyde-->ISOEUGENOL-->Berberine-->(E)-2-methoxy-4-(prop-1-enyl)phenol
(BENZO[3,4-D]1,3-DIOXOLAN-5-YLMETHYLENE)METHANE-1,1-DICARBONITRILE 3-(1,3-BENZODIOXOL-5-YL)-1-(4-FLUOROPHENYL)PROP-2-EN-1-ONE ISOSAFROLE SOLUTION 100UG/ML IN METHANOL 1ML 3-(1,3-BENZODIOXOL-5-YL)-1-(4-METHYLPHENYL)PROP-2-EN-1-ONE 3,4-(Methylenedioxy)cinnamic acid 3,4-(METHYLENEDIOXY)BENZYLIDENEACETONE 2-PHENYL-4-PIPERONYLIDENE-2-OXAZOLIN-5-ONE ETHYL 3-(1,3-BENZODIOXOL-5-YL)-2-CYANOACRYLATE 1-(3,4-METHYLENEDIOXYPHENYL)-1-PENTEN-3-ONE 3-(1,3-BENZODIOXOL-5-YL)-1-(4-CHLOROPHENYL)PROP-2-EN-1-ONE TRANS-ISOMYRISTICIN 3,4-METHYLENEDIOXYCHALCONE 1-(3,4-METHYLENEDIOXY-PHENYL)-4,4-DIMETHYL-PENT-1-EN-3-ONE 1,5-BIS-(1,3-BENZODIOXOL-5-YL)-3-PENTADIENONE AURORA 1921 (6-NITROBENZO[1,3]-DIOXOL-5-YL)-1-PHENYL-PROPENE-1-ONE 3-(1,3-BENZODIOXOL-5-YL)-1-(4-BROMOPHENYL)PROP-2-EN-1-ONE chavicine

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