AromaDb: A Database of Plant's Aroma Molecules

Benzene,1,1’-(1,5-Hexadiene-1,6-Diyl)Bis Details

: IUPAC Name
[(1E,5E)-6-phenylhexa-1,5-dienyl]benzene
:Chemical Class
Alkene
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID5370615
Molecular Weight (mg/mol)234.336
Molecular FormulaC18H18
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count5
IUPAC Name[(1E,5E)-6-phenylhexa-1,5-dienyl]benzene
Canonical SMILESC(=Cc1ccccc1)/CC/C=C/c2ccccc2
PUBCHEM IUPAC INCHIKEYGXBNHFMSIXKWHZ-YDWXAUTNSA-N
Solubility Level2
Vapour Pressure-4.171

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA0
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP985.196
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.10683 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Benzene,1,1’-(1,5-Hexadiene-1,6-Diyl)Bis

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Night-flowering Jasmine Nyctanthes essential oil
2 Night-flowering Jasmine Nyctanthes essential oil

Compound Image


2D Structure

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(External database - ChemAxon)