AromaDb: A Database of Plant's Aroma Molecules

Cyclotene propionate Details

: IUPAC Name
2-Cyclopenten-1-one,2-hydroxy-3-methyl-,propionate
:Chemical Class
:CAS Registry Number
87-55-8
:Description

:Fragrance Type
carmellic buttery aroma??????

Physical and Chemical properties

PUBCHEM ID66600
Molecular Weight (mg/mol)168.195
Molecular FormulaC9H12O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name2-Cyclopenten-1-one,2-hydroxy-3-methyl-,propionate
Canonical SMILESCCC(=O)O/C1=C(C)/CCC1=O
PUBCHEM IUPAC INCHIKEYNKRMCRMCMGRKHS-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.462

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.42
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 LD500.901304
Ocular IrritancyNone
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 87-55-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 87-55-8 Cyclotene propionate

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures