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Substance Name: Methyl 4-methylbenzoate
RN: 99-75-2
UNII: 964JP0ZZRG
InChIKey: QSSJZLPUHJDYKF-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C9-H10-O2

Molecular Weight

  • 150.176
 
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Names and Synonyms

Name of Substance

  • Methyl 4-methylbenzoate

Synonyms

  • 4-(Methoxycarbonyl)toluene
  • 4-09-00-01726 (Beilstein Handbook Reference)
  • 4-Methylbenzoic acid methyl ester
  • AI3-04243
  • BRN 1100609
  • CCRIS 6071
  • EC 202-784-1
  • EINECS 202-784-1
  • HSDB 5327
  • Methyl 4-methylbenzoate
  • Methyl 4-toluate
  • Methyl p-methylbenzoate
  • Methyl p-toluate
  • Methyl p-toluenecarboxylate
  • Methyl-p-toluate
  • NSC 24761
  • p(Methoxycarbonyl)toluene
  • p-Carbomethoxytoluene
  • UNII-964JP0ZZRG

Systematic Names

  • Benzoic acid, 4-methyl-, methyl ester
  • Methyl p-toluate
  • p-Toluic acid, methyl ester

Superlist Name

  • p-Toluic acid, methyl ester

Registry Numbers

CAS Registry Number

  • 99-75-2

FDA UNII

  • 964JP0ZZRG

System Generated Number

  • 0000099752

Structure Descriptors

InChI

InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3

InChIKey

QSSJZLPUHJDYKF-UHFFFAOYSA-N

Smiles

COC(=O)c1ccc(C)cc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 oral 3800mg/kg (3800mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 39(4), Pg. 86, 1974.
mouse LD50 intraperitoneal 1250mg/kg (1250mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 87, 1982.
mouse LD50 oral 3800mg/kg (3800mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 87, 1982.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 873, 1979.
rat LD50 oral 3300mg/kg (3300mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 873, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 33.2 deg C   EXP
Boiling Point 220 deg C   EXP
log P (octanol-water) 2.7 (none)   EXP
Water Solubility 375 mg/L 25 EST
Vapor Pressure 0.164 mm Hg 25 EST
Henry's Law Constant 3.83E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.99E-12 cm3/molecule-sec 25 EST

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