AromaDb: A Database of Plant's Aroma Molecules

Isobornyl propionate Details

: IUPAC Name
Isobornyl propionate
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
camphoraceous aroma??????

Physical and Chemical properties

PUBCHEM ID23617863
Molecular Weight (mg/mol)210.319
Molecular FormulaC13H22O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC NameIsobornyl propionate
Canonical SMILESCCC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
PUBCHEM IUPAC INCHIKEYFAFMZORPAAGQFV-OUJBWJOFSA-N
Solubility Level3
Vapour Pressure-1.465

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.021
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 LD504.31368
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesNA

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 propionate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Custard apple Annona reticulata essential oil

Compound Image


2D Structure

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(External database - ChemAxon)