AromaDb: A Database of Plant's Aroma Molecules

P-Diethylbenzene Details

: IUPAC Name
1,4-diethylbenzene
:Chemical Class
Alkene
:CAS Registry Number
105-05-5
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID7734
Molecular Weight (mg/mol)134.218
Molecular FormulaC10H14
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count2
IUPAC Name1,4-diethylbenzene
Canonical SMILESCCc1ccc(CC)cc1
PUBCHEM IUPAC INCHIKEYDSNHSQKRULAAEI-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.028

Absorption and Metabolism information

XLOGP3 AA3.5
CACTVS TPSA0
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.714
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.44738 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 105-05-5 P-Diethylbenzene

Compound Image


2D Structure

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