Skip Navigation
ChemIDplus LiteBrowseAdvanced

Substance Name: p-tert-Butylbenzoic acid
RN: 98-73-7
UNII: 43Z7T3VN0R
InChIKey: KDVYCTOWXSLNNI-UHFFFAOYSA-N

Classification Code

  • Reproductive Effect

Molecular Formula

  • C11-H14-O2

Molecular Weight

  • 178.2296
 
* denotes mobile formatted website

Links to Resources


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • 4-tert-Butylbenzoic acid
  • p-tert-Butylbenzoic acid

Synonyms

  • 4-09-00-01884 (Beilstein Handbook Reference)
  • 4-tert-Butylbenzoic acid
  • AI3-28522
  • Benzoic acid, 4-(1,1-dimethylethyl)-
  • Benzoic acid, 4-tert-butyl-
  • Benzoic acid, p-tert-butyl-
  • BRN 0607545
  • CCRIS 9443
  • EC 202-696-3
  • EINECS 202-696-3
  • HSDB 5321
  • Kyselina p-terc.butylbenzoova
  • Kyselina p-terc.butylbenzoova [Czech]
  • NSC 4802
  • p-tert-Butylbenzoic acid
  • TBBA
  • UNII-43Z7T3VN0R

Systematic Names

  • 4-tert-Butylbenzoic acid
  • Benzoic acid, 4-(1,1-dimethylethyl)-
  • Benzoic acid, p-tert-butyl-

Superlist Name

  • p-tert-Butylbenzoic acid

Registry Numbers

CAS Registry Number

  • 98-73-7

FDA UNII

  • 43Z7T3VN0R

Related Registry Numbers

  • 10196-68-6 (barium salt)
  • 16518-26-6 (potassium salt)
  • 17264-53-8 (hydrochloride salt)
  • 4067-14-5 (aluminum salt)
  • 4980-54-5 (zinc salt)
  • 52509-83-8 (magnesium salt)
  • 52509-84-9 (calcium salt)

System Generated Number

  • 0000098737

Structure Descriptors

InChI

InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

InChIKey

KDVYCTOWXSLNNI-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 242mg/kg (242mg/kg) BLOOD: HEMORRHAGE

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES
BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.
mouse LD50 oral 568mg/kg (568mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

BLOOD: HEMORRHAGE

BEHAVIORAL: TREMOR
BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.
rabbit LD50 skin > 900mg/kg (900mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.
rat LC50 inhalation > 1900mg/m3/4H (1900mg/m3)   United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0382-0440S,
rat LD50 intravenous > 200mg/kg (200mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.
rat LD50 oral 473mg/kg (473mg/kg) BEHAVIORAL: ATAXIA

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.
rat LD50 skin 300mg/kg (300mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 164.5 deg C   EXP
pKa Dissociation Constant 4.4 (none) 25 EXP
log P (octanol-water) 3.85 (none)   EXP
Water Solubility 28 mg/L 25 EXP
Vapor Pressure 6.36E-04 mm Hg 25 EST
Henry's Law Constant 2.80E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.61E-12 cm3/molecule-sec 25 EST

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