AromaDb: A Database of Plant's Aroma Molecules

Cyclohexadiene Details

: IUPAC Name
Mixtureofmethylcyclohexadieneandmethylenecyclohexene
:Chemical Class
:CAS Registry Number
592-57-4
:Description

:Fragrance Type
lemon

Physical and Chemical properties

PUBCHEM ID11605
Molecular Weight (mg/mol)80.13
Molecular FormulaC6H8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC NameMixtureofmethylcyclohexadieneandmethylenecyclohexene
Canonical SMILESC/1=C/CCC=C1
PUBCHEM IUPAC INCHIKEYMGNZXYYWBUKAII-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA18.46
BBB Level1
Absorption Level1
EXT PPB#Prediction1
AlogP981.848
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.67185
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 592-57-4 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 592-57-4 Cyclohexadiene

Compound Image


2D Structure

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