AromaDb: A Database of Plant's Aroma Molecules

Nepetalactone Details

: IUPAC Name
4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
:Chemical Class
Ketone
:CAS Registry Number
:Description

:Fragrance Type
minty aroma

Physical and Chemical properties

PUBCHEM ID92770
Molecular Weight (mg/mol)166.21696
Molecular FormulaC10H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
IUPAC Name4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
Canonical SMILESC/C1=C/OC(=O)C2C(C)CCC12
PUBCHEM IUPAC INCHIKEYZDKZHVNKFOXMND-UHFFFAOYSA-N
Solubility Level
Vapour Pressure-1.542

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3 A^2
BBB Level
Absorption Level
EXT PPB#Prediction
AlogP98
EXT CYP2D6#Prediction

Toxicological Information

Mouse Female FDA
Mouse Male FDA
Rat Female FDA
Rat Male FDA
Ames Prediction
Developmental / Reproductive Toxicity
Rat Oral LD50
Ocular Irritancy
Hepatotoxic#Prediction
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction

Hazard(s) Identification

Physical hazardsnot classified
Health hazards
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)

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Catnip, Catswort, or Catmint Nepeta cataria essential oil

Compound Image


2D Structure

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(External database - ChemAxon)