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Substance Name: Cumic acid
RN: 536-66-3
UNII: 6LP0WTM1JB
InChIKey: CKMXAIVXVKGGFM-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

  • Cumic acid

Synonyms

  • 4-(1-Methylethyl)benzoic acid
  • 4-09-00-01843 (Beilstein Handbook Reference)
  • 4-Isopropylbenzoic acid
  • AI3-17970
  • Benzoic acid, p-isopropyl-
  • BRN 1907514
  • Cumic acid
  • Cuminic acid
  • EINECS 208-642-5
  • NSC 1907
  • p-Isopropylbenzoic acid
  • UNII-6LP0WTM1JB

Systematic Names

  • 4-Isopropylbenzoic acid
  • Benzoic acid, 4-(1-methylethyl)-
  • Benzoic acid, p-isopropyl-

Registry Numbers

CAS Registry Number

  • 536-66-3

FDA UNII

  • 6LP0WTM1JB

System Generated Number

  • 0000536663

Structure Descriptors

InChI

InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)

InChIKey

CKMXAIVXVKGGFM-UHFFFAOYSA-N

Smiles

CC(C)c1ccc(cc1)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 215, 1954.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 117.5 deg C   EXP
pKa Dissociation Constant 4.35 (none) 25 EXP
log P (octanol-water) 3.4 (none)   EXP
Water Solubility 151 mg/L 25 EXP
Vapor Pressure 1.19E-03 mm Hg 25 EST
Henry's Law Constant 2.11E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.51E-12 cm3/molecule-sec 25 EST

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