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Substance Name: 3,5-Dimethylbenzoic acid
RN: 499-06-9
UNII: ED8AV34N0Y
InChIKey: UMVOQQDNEYOJOK-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H10-O2

Molecular Weight

  • 150.176
 
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Names and Synonyms

Name of Substance

  • 3,5-Dimethylbenzoic acid

Synonyms

  • 3,5-Dimethylbenzoic acid
  • 4-09-00-01806 (Beilstein Handbook Reference)
  • Benzoic acid, 3,5-dimethyl-
  • BRN 1072182
  • EINECS 207-876-5
  • Mesitylenic acid
  • NSC 37562
  • UNII-ED8AV34N0Y

Systematic Names

  • 3,5-Dimethylbenzoic acid
  • Benzoic acid, 3,5-dimethyl-

Registry Numbers

CAS Registry Number

  • 499-06-9

FDA UNII

  • ED8AV34N0Y

System Generated Number

  • 0000499069

Structure Descriptors

InChI

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

InChIKey

UMVOQQDNEYOJOK-UHFFFAOYSA-N

Smiles

c1(cc(cc(c1)C)C)C(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 750mg/kg (750mg/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 171.1 deg C   EXP
log P (octanol-water) 2.970 (none)   EST
Atmospheric OH Rate Constant 4.42E-12 cm3/molecule-sec 25 EST

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