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Substance Name: Topanol A
RN: 1879-09-0
UNII: 4HZG7U1P1S
InChIKey: OPLCSTZDXXUYDU-UHFFFAOYSA-N

Molecular Formula

  • C12-H18-O

Molecular Weight

  • 178.273
 
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Names and Synonyms

Name of Substance

  • Topanol A

Synonyms

  • 2,4-Dimethyl-6-tert-butylphenol
  • 2-tert-Butyl-4,6-dimethylphenol
  • 4-06-00-03442 (Beilstein Handbook Reference)
  • 6-t-Butyl-2,4-dimethylphenol
  • 6-t-Butyl-2,4-xylenol
  • 6-tert-Butyl-2,4-dimethylphenol
  • 6-tert-Butyl-2,4-xylenol
  • BRN 1941702
  • EC 217-533-1
  • EINECS 217-533-1
  • NSC 8130
  • Phenol, 2-(1,1-dimethylethyl)-4,6-dimethyl-
  • Prodox 340
  • Topanol A
  • UNII-4HZG7U1P1S

Systematic Names

  • 2,4-Xylenol, 6-tert-butyl-
  • 6-tert-Butyl-2,4-xylenol
  • Phenol, 2-(1,1-dimethylethyl)-4,6-dimethyl-

Superlist Name

  • 6-tert-Butyl-2,4-xylenol

Registry Numbers

CAS Registry Number

  • 1879-09-0

FDA UNII

  • 4HZG7U1P1S

Other Registry Number

  • 72847-40-6

System Generated Number

  • 0001879090

Structure Descriptors

InChI

1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3

InChIKey

OPLCSTZDXXUYDU-UHFFFAOYSA-N

Smiles

c1(c(c(cc(c1)C)C)O)C(C)(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo oral 420mg/kg (420mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 38, Pg. 366, 1949.
guinea pig LDLo skin 7100mg/kg (7100mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 38, Pg. 366, 1949.
mouse LD50 oral 530mg/kg (530mg/kg) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM SMALL INTESTINE

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 38, Pg. 366, 1949.
rabbit LDLo oral 55mg/kg (55mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 38, Pg. 366, 1949.
rabbit LDLo skin 17mg/kg (17mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: MUSCLE WEAKNESS
National Technical Information Service. Vol. OTS0555501,
rat LDLo oral 1400mg/kg (1400mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 38, Pg. 366, 1949.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 22.3 deg C   EXP
Boiling Point 249 deg C   EXP
pKa Dissociation Constant 12.04 (none) 20 EXP
log P (octanol-water) 4.520 (none)   EST
Water Solubility 29.6 mg/L 25 EST
Henry's Law Constant 1.76E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.11E-11 cm3/molecule-sec 25 EST

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