AromaDb: A Database of Plant's Aroma Molecules

Benihinal Details

: IUPAC Name
2-Formyl-6,6-dimethylbicyclo[3.1.1]hept-2-eneMyrtenal
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
spicy-herbaceous

Physical and Chemical properties

PUBCHEM ID61130
Molecular Weight (mg/mol)150.222
Molecular FormulaC10H12O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name2-Formyl-6,6-dimethylbicyclo[3.1.1]hept-2-eneMyrtenal
Canonical SMILESOC[C@@H](O)/C(O)=C/c1ccccc1
PUBCHEM IUPAC INCHIKEYFSDPQZPRLPFVLK-ABRRARGCSA-N
Solubility Level3
Vapour Pressure-0.703

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA12.89
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
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 Benihinal

Compound Image


2D Structure

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