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Substance Name: 1,3-Indandione, 2-(3,5-di-tert-butylphenyl)-
RN: 13936-01-1
InChIKey: ITVMYFGQCMFWIN-UHFFFAOYSA-N

Molecular Formula

  • C23-H26-O2

Molecular Weight

  • 334.4564
 
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Names and Synonyms

Synonyms

  • BRN 2295168
  • BS 8983D

Systematic Names

  • 1,3-Indandione, 2-(3,5-di-tert-butylphenyl)-
  • 1H-Indene-1,3(2H)-dione, 2-(3,5-bis(1,1-dimethylethyl)phenyl)- (9CI)

Registry Numbers

CAS Registry Number

  • 13936-01-1

System Generated Number

  • 0013936011

Structure Descriptors

InChI

1S/C23H26O2/c1-22(2,3)15-11-14(12-16(13-15)23(4,5)6)19-20(24)17-9-7-8-10-18(17)21(19)25/h7-13,19H,1-6H3

InChIKey

ITVMYFGQCMFWIN-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(cc(c1)C(C)(C)C)C2C(=O)c3ccccc3C2=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 194mg/kg (194mg/kg) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

GASTROINTESTINAL: OTHER CHANGES

GASTROINTESTINAL: PERITONITIS
Proceedings of the European Society of Toxicology. Vol. 17, Pg. 368, 1976.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 6.86 (none)   EXP
Water Solubility 0.011 mg/L 25 EST
Vapor Pressure 1.79E-08 mm Hg 25 EST
Henry's Law Constant 3.19E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.49E-11 cm3/molecule-sec 25 EST

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