Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Isosafrole
RN: 120-58-1
UNII: W6337429LF
InChIKey: VHVOLFRBFDOUSH-NSCUHMNNSA-N

Molecular Formula

  • C10-H10-O2

Molecular Weight

  • 162.187
 

Classification Codes

Classification Codes

  • Human Data
  • Mutation Data
  • Natural Product
  • Skin / Eye Irritant
  • Tumor Data

Superlist Classification Codes

  • Overall Carcinogenic Evaluation: Group 3
  • Reportable Quantity (RQ) = 100 lb

Names and Synonyms

Name of Substance

  • Isosafrole

Synonyms

  • 1,2-Methylenedioxy-4-propenylbenzene
  • 1,3-Benzodioxole, 5-(1-propenyl)-
  • 3,4-(Methylenedioxy)-1-propenylbenzene
  • 3,4-Methylenedioxy-1-propenyl benzene
  • 4-Propenyl-1,2-methylenedioxybenzene
  • 4-Propenylcatechol methylene ether
  • 5-(1-Propenyl)-1,3-benzodioxole
  • 5-19-01-00552 (Beilstein Handbook Reference)
  • 6-(1-Propenyl)-1,3-benzodioxole
  • AI3-02068
  • BRN 0082640
  • CCRIS 353
  • EINECS 204-410-2
  • HSDB 2862
  • Isosafrole
  • Izosafrol
  • NSC 4884
  • RCRA waste number U141
  • UNII-W6337429LF

Systematic Names

  • 1,3-Benzodioxole, 5-(1-propen-1-yl)-
  • 1,3-Benzodioxole, 5-(1-propenyl)-
  • 5-Prop-1-enyl-1,3-benzodioxole
  • Benzene, 1,2-(methylenedioxy)-4-propenyl-
  • Isosafrole

Superlist Names

  • 1,3-Benzodioxole, 5-(1-propenyl)-
  • Isosafrole
  • RCRA waste no. U141

Registry Numbers

CAS Registry Number

  • 120-58-1

FDA UNII

  • W6337429LF

Other Registry Number

  • 191281-03-5

System Generated Number

  • 0000120581

Structure Descriptors

InChI

1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+

InChIKey

VHVOLFRBFDOUSH-NSCUHMNNSA-N

Smiles

c12c(ccc(c1)\C=C\C)OCO2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
man TDLo multiple routes 47mg/kg/1W-I (47mg/kg) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"

BEHAVIORAL: TOXIC PSYCHOSIS
American Journal of Psychiatry. Vol. 141, Pg. 997, 1984.
mouse LD50 intraperitoneal 324mg/kg (324mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 104, Pg. 793, 1984.
mouse LD50 oral 2470mg/kg (2470mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
mouse LD50 subcutaneous 1030mg/kg (1030mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Sapporo Igaku Zasshi. Sapporo Medical Journal. Vol. 3, Pg. 73, 1952.
rabbit LDLo intravenous 300mg/kg (300mg/kg)   Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 35, Pg. 342, 1895.
rat LD50 oral 1340mg/kg (1340mg/kg)   Toxicology and Applied Pharmacology. Vol. 7, Pg. 18, 1965.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 6.75 deg C   EXP
Boiling Point 252 deg C   EXP
log P (octanol-water) 3.370 (none)   EST
Water Solubility 144 mg/L 25 EST
Vapor Pressure 0.025 mm Hg 25 EST
Henry's Law Constant 0.036 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.62E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.