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Substance Name: Anethole
RN: 104-46-1
UNII: A79C64YD3Q
InChIKey: RUVINXPYWBROJD-ONEGZZNKSA-N

Note

  • An isomer of estragole; structurally similar to CAPSAICIN; has some neurological and insecticidal and skin absorption effects.

Molecular Formula

  • C10-H12-O

Molecular Weight

  • 148.2038
 

Classification Code

  • Tumor Data
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Names and Synonyms

Name of Substance

  • 1-Methoxy-4-propenylbenzene
  • Anethole
  • Benzene, 1-methoxy-4-(1-propenyl)-

Synonyms

  • 1-Methoxy-4-(1-propenyl)benzene
  • 1-Methoxy-4-propenylbenzene
  • 1-Propene, 1-(4-methoxyphenyl)-
  • 2-06-00-00523 (Beilstein Handbook Reference)
  • 4-Methoxy-1-propenylbenzene
  • 4-Methoxypropenylbenzene
  • 4-Propenylanisole
  • Acintene O
  • AI3-00380
  • Anethol
  • Anethol (synthetic)
  • Anethole
  • Anise camphor
  • Aniskampfer
  • Anisole, p-propenyl-
  • Benzene, 1-methoxy-4-(1-propenyl)-
  • BRN 0774229
  • Caswell No. 051B
  • CCRIS 6211
  • EINECS 203-205-5
  • EPA Pesticide Chemical Code 015604
  • FEMA Number 2086
  • HSDB 1427
  • Isoestragole
  • Monasirup
  • Nauli gum
  • NSC 4018
  • Oil of aniseed
  • p-1-Propenylanisole
  • p-Anethole
  • p-Methoxy-beta-methylstyrene
  • p-Propenylanisole
  • p-Propenylmethoxybenzene
  • p-Propenylphenyl methyl ether
  • Propene, 1-(p-methoxyphenyl)-
  • UNII-A79C64YD3Q

Systematic Names

  • Anethole
  • Anisole, p-propenyl-
  • Benzene, 1-methoxy-4-(1-propen-1-yl)-
  • Benzene, 1-methoxy-4-(1-propenyl)-

Superlist Names

  • 1-Methoxy-4-propenylbenzene
  • Anisole, p-propenyl-
  • p-Anethole

Registry Numbers

CAS Registry Number

  • 104-46-1

FDA UNII

  • A79C64YD3Q

Other Registry Numbers

  • 12002-40-3
  • 8022-08-0

System Generated Number

  • 0000104461

Structure Descriptors

InChI

1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

InChIKey

RUVINXPYWBROJD-ONEGZZNKSA-N

Smiles

c1(ccc(cc1)OC)/C=C/C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 316mg/kg (316mg/kg)   Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.
guinea pig LD50 oral 2160mg/kg (2160mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
mouse LD50 intraperitoneal 593mg/kg (593mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 104, Pg. 793, 1984.
mouse LD50 oral 3050mg/kg (3050mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: COMA
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 11, Pg. 863, 1973.
rat LD50 oral 2090mg/kg (2090mg/kg) BEHAVIORAL: COMA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rat LDLo intraperitoneal 70mg/kg (70mg/kg)   Journal of Agricultural and Food Chemistry. Vol. 17, Pg. 497, 1969.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 21.3 deg C   EXP
Boiling Point 235 deg C   EXP
log P (octanol-water) 3.390 (none)   EST
Water Solubility 111 mg/L 25 EXP
Henry's Law Constant 7.18E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.76E-11 cm3/molecule-sec 25 EST

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