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Substance Name: Methyl benzoate
RN: 93-58-3
UNII: 6618K1VJ9T
InChIKey: QPJVMBTYPHYUOC-UHFFFAOYSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C8-H8-O2

Molecular Weight

  • 136.1492
 
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Names and Synonyms

Name of Substance

  • Benzoic acid, methyl ester
  • Methyl benzoate

Synonyms

  • AI3-00525
  • Benzoic acid, methyl ester
  • CCRIS 5851
  • Clorius
  • Clorius (VAN)
  • EC 202-259-7
  • EINECS 202-259-7
  • Essence of niobe
  • FEMA No. 2683
  • HSDB 5283
  • Methyl benzenecarboxylate
  • Methyl benzoate
  • Methyl benzoate (natural)
  • Methylbenzoate
  • Methylester kyseliny benzoove
  • Methylester kyseliny benzoove [Czech]
  • Niobe oil
  • NSC 9394
  • Oil of niobe
  • UNII-6618K1VJ9T

Systematic Names

  • Benzoic acid, methyl ester
  • Methyl benzoate

Superlist Names

  • Benzoic acid, methyl ester
  • Methyl benzoate
  • Methyl benzoate [UN2938] [Keep away from food]
  • UN2938

Registry Numbers

CAS Registry Number

  • 93-58-3

FDA UNII

  • 6618K1VJ9T

Other Registry Number

  • 1082718-77-1

System Generated Number

  • 0000093583

Structure Descriptors

InChI

1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

InChIKey

QPJVMBTYPHYUOC-UHFFFAOYSA-N

Smiles

COC(=O)c1ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo skin 10gm/kg (10000mg/kg) BEHAVIORAL: TREMOR

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS

BEHAVIORAL: MUSCLE WEAKNESS
Journal of Pharmacology and Experimental Therapeutics. Vol. 84, Pg. 358, 1945.
guinea pig LD50 oral 4100mg/kg (4100mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 937, 1974.
mouse LD50 oral 3330mg/kg (3330mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: EXCITEMENT
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rabbit LD50 oral 2170mg/kg (2170mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

SKIN AND APPENDAGES (SKIN): HAIR: OTHER

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Journal of Pharmacology and Experimental Therapeutics. Vol. 84, Pg. 358, 1945.
rat LD50 oral 1177mg/kg (1177mg/kg) SKIN AND APPENDAGES (SKIN): HAIR: OTHER

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Fiziologicheski Aktivnye Veshchestva. Physiologically Active Substances. Vol. 18, Pg. 69, 1986.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.50E+01 deg C   EXP
Boiling Point 199 deg C   EXP
log P (octanol-water) 2.12 (none)   EXP
Water Solubility 2100 mg/L 20 EXP
Vapor Pressure 0.38 mm Hg 25 EXP
Henry's Law Constant 3.24E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.67E-13 cm3/molecule-sec 25 EST

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