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Substance Name: Isoeugenol
RN: 97-54-1
UNII: 5M0MWY797U
InChIKey: BJIOGJUNALELMI-ONEGZZNKSA-N

Classification Codes

  • Mutation Data
  • Skin / Eye Irritant
  • Tumor Data

Molecular Formula

  • C10-H12-O2

Molecular Weight

  • 164.2028
 
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Names and Synonyms

Name of Substance

  • 2-Methoxy-4-(1-propenyl)phenol
  • Isoeugenol
  • Phenol, 2-methoxy-4-(1-propenyl)-

Synonyms

  • 1-(3-Methoxy-4-hydroxyphenyl)-1-propene
  • 1-Hydroxy-2-methoxy-4-propen-1-ylbenzene
  • 1-Hydroxy-2-methoxy-4-propenylbenzene
  • 2-Methoxy-4-(1-propenyl)phenol
  • 2-Methoxy-4-propenylphenol
  • 3-06-00-04993 (Beilstein Handbook Reference)
  • 3-Methoxy-4-hydroxy-1-propen-1-ylbenzene
  • 4-Hydroxy-3-methoxy-1-propen-1-ylbenzene
  • 4-Hydroxy-3-methoxy-1-propenylbenzene
  • 4-Hydroxy-3-methoxypropenylbenzene
  • 4-Propenylguaiacol
  • AI3-15356
  • BRN 1909602
  • CCRIS 744
  • EINECS 202-590-7
  • FEMA No. 2468
  • HSDB 8044
  • Isoeugenol
  • Isoeugenol and isomers
  • NCI-C60979
  • NSC 6769
  • Phenol, 2-methoxy-4-(1-propenyl)-
  • Phenol, 2-methoxy-4-propenyl-
  • UNII-5M0MWY797U

Systematic Names

  • Isoeugenol
  • Phenol, 2-methoxy-4-(1-propen-1-yl)-
  • Phenol, 2-methoxy-4-(1-propenyl)-
  • Phenol, 2-methoxy-4-propenyl-

Superlist Name

  • Isoeugenol

Registry Numbers

CAS Registry Number

  • 97-54-1

FDA UNII

  • 5M0MWY797U

Related Registry Number

  • 63661-65-4 (sodium salt)

System Generated Number

  • 0000097541

Structure Descriptors

InChI

1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

InChIKey

BJIOGJUNALELMI-ONEGZZNKSA-N

Smiles

C/C=C/c1ccc(c(c1)OC)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 1410mg/kg (1410mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: COMA
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
mouse LD50 intraperitoneal 328mg/kg (328mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 104, Pg. 793, 1984.
rat LD50 oral 1560mg/kg (1560mg/kg) BEHAVIORAL: COMA Toxicology and Applied Pharmacology. Vol. 6, Pg. 378, 1964.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.00E+01 deg C   EXP
Boiling Point 266 deg C   EXP
pKa Dissociation Constant 9.88 (none) 25 EXP
log P (octanol-water) 3.04 (none)   EXP
Water Solubility 356 mg/L 25 EST
Henry's Law Constant 2.67E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.46E-11 cm3/molecule-sec 25 EST

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