AromaDb: A Database of Plant's Aroma Molecules

Cyclotene Details

: IUPAC Name
Methylcyclo-pentenolone
:Chemical Class
:CAS Registry Number
80-71-7
:Description

:Fragrance Type
maple-liquorice aroma

Physical and Chemical properties

PUBCHEM ID6660
Molecular Weight (mg/mol)112.13
Molecular FormulaC6H8O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC NameMethylcyclo-pentenolone
Canonical SMILESC/C1=C(O)/C(=O)CC1
PUBCHEM IUPAC INCHIKEYCFAKWWQIUFSQFU-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.888

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP980.743
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.896803
Ocular IrritancySevere
Hepatotoxic#Prediction1
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 80-71-7 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 80-71-7 Cyclotene

Compound Image


2D Structure

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