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Substance Name: 4-sec-Butylphenol
RN: 99-71-8
UNII: WU4KME5B3X
InChIKey: ZUTYZAFDFLLILI-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H14-O

Molecular Weight

  • 150.22
 
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Names and Synonyms

Name of Substance

  • 4-sec-Butylphenol

Synonyms

  • 1-Hydroxy-4-sec-butylbenzene
  • 4-(1-Methylpropyl)phenol
  • 4-(2-Butyl)phenol
  • 4-06-00-03279 (Beilstein Handbook Reference)
  • 4-sec-Butylphenol
  • AI3-18887
  • BRN 1364714
  • EINECS 202-781-5
  • NSC 2210
  • p-(sec-Butyl)phenol
  • UNII-WU4KME5B3X

Systematic Names

  • 4-sec-Butylphenol
  • Phenol, 4-(1-methylpropyl)-
  • Phenol, p-(sec-butyl)-

Superlist Name

  • Phenol, p-sec-butyl-

Registry Numbers

CAS Registry Number

  • 99-71-8

FDA UNII

  • WU4KME5B3X

System Generated Number

  • 0000099718

Structure Descriptors

InChI

1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3

InChIKey

ZUTYZAFDFLLILI-UHFFFAOYSA-N

Smiles

c1(ccc(O)cc1)[C@@H](CC)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 66mg/kg (66mg/kg)   Journal of Medicinal Chemistry. Vol. 18, Pg. 868, 1975.
mouse LD50 intravenous 40mg/kg (40mg/kg) BEHAVIORAL: SLEEP Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980.
rat LD50 oral 2450mg/kg (2450mg/kg) LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA

PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

GASTROINTESTINAL: OTHER CHANGES
Science Reports of the Research Institutes, Tohoku University, Series C: Medicine. Vol. 36(1-4), Pg. 10, 1989.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 61.5 deg C   EXP
Boiling Point 241 deg C   EXP
log P (octanol-water) 3.08 (none)   EXP
Water Solubility 960 mg/L 25 EXP
Henry's Law Constant 1.45E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.41E-11 cm3/molecule-sec 25 EST

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