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Substance Name: 3,4-Xylenol, 6-tert-butyl-
RN: 1445-23-4
InChIKey: GDGFDAKCWRGGHW-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C12-H18-O

Molecular Weight

  • 178.273
 
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Names and Synonyms

Synonyms

  • 3-06-00-02019 (Beilstein Handbook Reference)
  • 6-tert-Butyl-3,4-xylenol
  • BRN 2327366
  • EINECS 215-891-3

Systematic Names

  • 2-tert-Butyl-4,5-xylenol
  • 3,4-Xylenol, 6-tert-butyl-

Registry Numbers

CAS Registry Number

  • 1445-23-4

System Generated Number

  • 0001445234

Structure Descriptors

InChI

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

InChIKey

GDGFDAKCWRGGHW-UHFFFAOYSA-N

Smiles

c1(cc(C)c(cc1O)C)C(C)(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 710mg/kg (710mg/kg)   Industrial Hygiene Foundation of America, Chemical and Toxicological Series, Bulletin. Vol. 6, Pg. 1, 1967.
rat LD50 oral 1030mg/kg (1030mg/kg)   Industrial Hygiene Foundation of America, Chemical and Toxicological Series, Bulletin. Vol. 6, Pg. 1, 1967.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 46 deg C   EXP
Boiling Point 258.5 deg C   EXP
log P (octanol-water) 4.520 (none)   EST
Atmospheric OH Rate Constant 1.29E-10 cm3/molecule-sec 25 EST

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