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329606

Sigma-Aldrich

Isosafrol

mixture of cis and trans

Synonym(s):

1,2-Methylenedioxy-4-propenylbenzene

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About This Item

Empirical Formula (Hill Notation):
C10H10O2
CAS Number:
120-58-1
Molecular Weight:
162.19
Beilstein/REAXYS Number:
82640
EC Number:
204-410-2
MDL number:
MFCD00005838
UNSPSC Code:
12352100
PubChem Substance ID:
24859803
NACRES:
NA.22

form

liquid

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

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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.[1] Peracid oxidation of isosafrole yields isomers of 2,4-dimethyl-3,5-bis(3,4-methylenedioxyphenyl)tetrahydrofuran.[2] Encapsulated vanadyl compounds in Y-zeolite pores catalyzed isosafrol oxidation under microwave irradiation was reported.[3]

Application

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

pictograms

Exclamation mark
GHS07

signalword

Warning

hcodes

H302,H315

Hazard Classifications

Acute Tox. 4 Oral - Skin Irrit. 2

Storage Class

10 - Combustible liquids

wgk_germany

WGK 3

flash_point_f

235.4 °F - closed cup

flash_point_c

113 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
MKCN0830
MKCJ8878
MKCJ2170
MKBZ0058V
MKBS2389V

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M Carlson et al.
Journal of AOAC International, 80(5), 1023-1028 (1997-11-05)
A liquid chromatographic (LC) method was developed for determining safrole in herbal products derived from sassafras (Sassafras albidum), as well as related compounds such as isosafrole and dihydrosafrole. The procedure involves solvent extraction and isolation of analyte by reversed-phase LC
R Vikse et al.
Pharmacology & toxicology, 77(1), 57-64 (1995-07-01)
The distribution of the food carcinogen 2-amino-3,8-dimethyl-imidazo[4,5-ss]quinoxaline (MeIQx) was studied in Ah-responsive-(C57BL/6J) and Ah-non-responsive mice (DBA/2N). The time dependent organ distribution of radioactivity after 14C-MeIQx (10 mg/kg) administration in C57BL/6J showed that at day 4 most of the radioactivity had
Catalytic isosafrol oxidation mediated by impregnated and encapsulated vanadyl-Y-zeolite under microwave irradiation.
Alvarez HM, et al.
Applied Catalysis A: General, 326(1), 82-88 (2007)
Catalytic oxidation of isosafrol by vanadium complexes.
Alvarez HM, et al.
Catalysis Communications, 8(9), 1336-1340 (2007)
M T Donato et al.
Drug metabolism and disposition: the biological fate of chemicals, 23(5), 553-558 (1995-05-01)
The dealkylations of 7-ethoxy- and 7-pentoxyresorufin,p-nitrophenol hydroxylation, and regio- and stereoselective hydroxylation of testosterone were measured to study the stability and inducibility of cytochrome P450 activities in cultured human hepatocytes. The results showed that human hepatocytes in primary culture retain
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