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Substance Name: Methyl 4-anisate
RN: 121-98-2
UNII: 2MFL7873W9
InChIKey: DDIZAANNODHTRB-UHFFFAOYSA-N

Note

  • Volatile biomarker of Mycobacterium tuberculosis.

Classification Codes

  • Natural Product
  • Skin / Eye Irritant

Molecular Formula

  • C9-H10-O3

Molecular Weight

  • 166.175
 
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Names and Synonyms

Name of Substance

  • Methyl 4-anisate

Synonyms

  • 4-10-00-00360 (Beilstein Handbook Reference)
  • 4-Methoxybenzoic acid methyl ester
  • AI3-00229
  • Benzoic acid, 4-methoxy-, methyl ester
  • Benzoic acid, p-methoxy-, methyl ester
  • BRN 2208571
  • EINECS 204-513-2
  • FEMA No. 2679
  • Methyl 4-methoxybenzoate
  • Methyl p-anisate
  • Methyl p-methoxybenzoate
  • NSC 7324
  • p-Anisic acid, methyl ester
  • p-Methoxybenzoic acid methyl ester
  • UNII-2MFL7873W9

Systematic Names

  • Benzoic acid, 4-methoxy-, methyl ester
  • Methyl p-anisate
  • p-Anisic acid, methyl ester

Superlist Name

  • Methyl anisate

Registry Numbers

CAS Registry Number

  • 121-98-2

FDA UNII

  • 2MFL7873W9

System Generated Number

  • 0000121982

Structure Descriptors

InChI

1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3

InChIKey

DDIZAANNODHTRB-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 14, Pg. 481, 1976.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 14, Pg. 481, 1976.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 49 deg C   EXP
Boiling Point 256 deg C   EXP
log P (octanol-water) 2.27 (none)   EXP
Water Solubility 643 mg/L 20 EXP
Henry's Law Constant 2.05E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.96E-12 cm3/molecule-sec 25 EST

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