AromaDb: A Database of Plant's Aroma Molecules

Beta-Humulene Details

: IUPAC Name
(1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID5318102
Molecular Weight (mg/mol)204.351
Molecular FormulaC15H24
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
IUPAC Name(1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Canonical SMILESC=C1C/C=CC(C)(C)C/C=C(C)CCC1
PUBCHEM IUPAC INCHIKEYHAVYZKHVTLAPDZ-PPGMXFKZSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA4.8
CACTVS TPSA0
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP985.089
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 LD500.907604 g/kg_body_weight
Ocular IrritancyModerate
Hepatotoxic#Prediction0
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Beta-Humulene

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)