AromaDb: A Database of Plant's Aroma Molecules

Trans-Beta-Bergamotene Details

: IUPAC Name
(1S,5S,6R)-6-methyl-4-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane
:Chemical Class
Alkene
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID12300069
Molecular Weight (mg/mol)204.351
Molecular FormulaC15H24
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
IUPAC Name(1S,5S,6R)-6-methyl-4-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane
Canonical SMILESC=C1CCC2CC1C2(C)CC/C=C(C)/C
PUBCHEM IUPAC INCHIKEYDGZBGCMPRYFWFF-SOUVJXGZSA-N
Solubility Level2
Vapour Pressure-1.684

Absorption and Metabolism information

XLOGP3 AA5.1
CACTVS TPSA0
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP984.753
EXT CYP2D6#Prediction1

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 LD503.34266 g/kg_body_weight
Ocular IrritancyMild
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 Trans-Beta-Bergamotene

Compound Image


2D Structure

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(External database - ChemAxon)