AromaDb: A Database of Plant's Aroma Molecules

Myrtenal Details

: IUPAC Name
6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde
:Chemical Class
Monoterpene
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID61130
Molecular Weight (mg/mol)150.218
Molecular FormulaC10H14O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde
Canonical SMILESCC1(C)C2C/C=C(C=O)C1C2
PUBCHEM IUPAC INCHIKEYKMRMUZKLFIEVAO-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.703

Absorption and Metabolism information

XLOGP3 AA2.1
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.038
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 LD501.41865 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 Myrtenal

Compound Image


2D Structure

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(External database - ChemAxon)