AromaDb: A Database of Plant's Aroma Molecules

Isobornyl Acetate Details

: IUPAC Name
[(3S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
balsamic

Physical and Chemical properties

PUBCHEM ID443131
Molecular Weight (mg/mol)196.286
Molecular FormulaC12H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name[(3S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate
Canonical SMILESCC(=O)OC1CC2CCC1(C)C2(C)C
PUBCHEM IUPAC INCHIKEYKGEKLUUHTZCSIP-YZRBJQDESA-N
Solubility Level3
Vapour Pressure-0.892

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.354
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 ToxicityNon-Toxic
Rat Oral LD507.23962 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 Isobornyl Acetate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Hook Cymbopogon microstachys essential oil
2 Narrow-leaved turmeric Curcuma angustifolia essential oil

Compound Image


2D Structure

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(External database - ChemAxon)