AromaDb: A Database of Plant's Aroma Molecules

Alpha-Bergamotal Details

: IUPAC Name
[(E)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methylpent-2-enyl] acetate
:Chemical Class
Aldehyde
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID91749657
Molecular Weight (mg/mol)262.387
Molecular FormulaC17H26O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Name[(E)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methylpent-2-enyl] acetate
Canonical SMILESCC(=O)OC/C(C)=C/CCC1(C)C2C/C=C(C)C1C2
PUBCHEM IUPAC INCHIKEYBDYQEBZJCFGMCH-UWRAEBMMSA-N
Solubility Level2
Vapour Pressure-3.509

Absorption and Metabolism information

XLOGP3 AA4.1
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP983.987
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD503.61677 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 Alpha-Bergamotal

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Chandan Santalum album essential oil

Compound Image


2D Structure

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(External database - ChemAxon)