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Substance Name: Mesitylenecarboxylic acid
RN: 480-63-7
UNII: 4PU2HG6787
InChIKey: FFFIRKXTFQCCKJ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H12-O2

Molecular Weight

  • 164.2028
 
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Names and Synonyms

Name of Substance

  • Mesitylenecarboxylic acid

Synonyms

  • 2,4,6-Trimethylbenzoic acid
  • 4-09-00-01854 (Beilstein Handbook Reference)
  • beta-Isodurylic acid
  • BRN 1866187
  • EINECS 207-553-9
  • Mesitoic acid
  • Mesitylenecarboxylic acid
  • NSC 1119
  • UNII-4PU2HG6787

Systematic Names

  • 2,4,6-Trimethylbenzoic acid
  • Benzoic acid, 2,4,6-trimethyl-

Registry Numbers

CAS Registry Number

  • 480-63-7

FDA UNII

  • 4PU2HG6787

System Generated Number

  • 0000480637

Structure Descriptors

InChI

1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)

InChIKey

FFFIRKXTFQCCKJ-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(C(=O)O)c(C)c1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 562mg/kg (562mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

BEHAVIORAL: REGIDITY
Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 154 deg C   EXP
log P (octanol-water) 2.420 (none)   EST
Water Solubility 723 mg/L   EXP
Atmospheric OH Rate Constant 1.38E-11 cm3/molecule-sec 25 EST

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