AromaDb: A Database of Plant's Aroma Molecules

2,6-Di-Tert-Butylquinone Details

: IUPAC Name
2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
:Chemical Class
Alcohol
:CAS Registry Number
719-22-2
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID12867
Molecular Weight (mg/mol)220.307
Molecular FormulaC14H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
Canonical SMILESCC(C)(C)c1cc(=O)cc(C(C)(C)C)c1=O
PUBCHEM IUPAC INCHIKEYRDQSIADLBQFVMY-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-2.638

Absorption and Metabolism information

XLOGP3 AA3.4
CACTVS TPSA34.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.409
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.06901 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 719-22-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 719-22-2 2,6-Di-Tert-Butylquinone

Compound Image


2D Structure

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