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Substance Name: 2,6-Di-tert-butylphenol
RN: 128-39-2
UNII: 21294V58PF
InChIKey: DKCPKDPYUFEZCP-UHFFFAOYSA-N

Classification Code

  • TSCA Flag T (Subject to the Section 4 Test Rule under TSCA)

Molecular Formula

  • C14-H22-O

Molecular Weight

  • 206.3268
 
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Names and Synonyms

Name of Substance

  • 2,6-Di-tert-butylphenol

Synonyms

  • 2,6 Di-tert-butylphenol
  • 2,6-Bis(1,1-dimethylethyl)phenol
  • 2,6-Bis(tert-butyl)phenol
  • 2,6-Di-t-butylphenol
  • 2,6-Di-tert-butylphenol
  • AI3-26293
  • AN 701
  • CCRIS 5828
  • EC 204-884-0
  • EINECS 204-884-0
  • Ethanox 701
  • Ethyl 701
  • Ethyl AN 701
  • Hitec 4701
  • HSDB 5616
  • Isonox 103
  • NSC 49175
  • UNII-21294V58PF

Systematic Names

  • 2,6-Di-tert-butylphenol
  • Phenol, 2,6-bis(1,1-dimethylethyl)-
  • Phenol, 2,6-di-tert-butyl-

Superlist Names

  • Di-tert-butylphenol
  • Phenol, 2,6-di-tert-butyl-

Registry Numbers

CAS Registry Number

  • 128-39-2

FDA UNII

  • 21294V58PF

Other Registry Number

  • 50356-17-7

Related Registry Number

  • 24676-69-5 (potassium salt)

System Generated Number

  • 0000128392

Structure Descriptors

InChI

1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3

InChIKey

DKCPKDPYUFEZCP-UHFFFAOYSA-N

Smiles

c1(c(c(C(C)(C)C)ccc1)O)C(C)(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin > 10gm/kg (10000mg/kg)   National Technical Information Service. Vol. OTS0526583,
mouse LD50 intravenous 120mg/kg (120mg/kg)   Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980.
mouse LD50 oral 800mg/kg (800mg/kg)   National Technical Information Service. Vol. OTS0526583,
rabbit LD50 skin > 10gm/kg (10000mg/kg)   National Technical Information Service. Vol. OTS0526583,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 39 deg C   EXP
Boiling Point 253 deg C   EXP
pKa Dissociation Constant 11.7 (none) 25 EXP
log P (octanol-water) 4.92 (none)   EXP
Water Solubility 2.5 mg/L 25 EXP
Vapor Pressure 7.30E-03 mm Hg 25 EST
Henry's Law Constant 3.15E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.91E-11 cm3/molecule-sec 25 EST

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