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Substance Name: Phenol, 4-(1,1-dimethylethyl)-2-methyl-
RN: 98-27-1
InChIKey: SNKLPZOJLXDZCW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H16-O

Molecular Weight

  • 164.246
 
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Names and Synonyms

Synonyms

  • 2-Methyl-4-tert-butylphenol
  • 4-06-00-03398 (Beilstein Handbook Reference)
  • 4-tert-Butyl-2-methylphenol
  • 4-tert-Butyl-o-cresol
  • BRN 1817502
  • EINECS 202-651-8
  • NSC 8477
  • p-tert-Butyl-o-cresol
  • Phenol, 4-(1,1-dimethylethyl)-2-methyl-

Systematic Names

  • 4-tert-Butyl-o-cresol
  • o-Cresol, 4-tert-butyl- (8CI)
  • Phenol, 4-(1,1-dimethylethyl)-2-methyl-
  • Phenol, 4-tert-butyl-2-methyl-

Superlist Names

  • p-tert-Butyl-o-cresol
  • Phenol, 4-(1,1-dimethylethyl)-2-methyl-

Registry Numbers

CAS Registry Number

  • 98-27-1

System Generated Number

  • 0000098271

Structure Descriptors

InChI

1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3

InChIKey

SNKLPZOJLXDZCW-UHFFFAOYSA-N

Smiles

C(c1cc(c(O)cc1)C)(C)(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 81mg/kg (81mg/kg)   Journal of Medicinal Chemistry. Vol. 18, Pg. 868, 1975.
mouse LD50 intravenous 180mg/kg (180mg/kg) BEHAVIORAL: SLEEP Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 27.5 deg C   EXP
Boiling Point 237 deg C   EXP
pKa Dissociation Constant 10.59 (none) 20 EXP
log P (octanol-water) 3.970 (none)   EST
Water Solubility 101 mg/L 25 EST
Henry's Law Constant 1.60E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.98E-11 cm3/molecule-sec 25 EST

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