AromaDb: A Database of Plant's Aroma Molecules

Cyclotene butyrate Details

: IUPAC Name
Butanoicacid,2-methyl-5-oxo-1-cyclopenten-1-ylester
:Chemical Class
:CAS Registry Number
68227-51-0
:Description

:Fragrance Type
Fruity nutty aroma

Physical and Chemical properties

PUBCHEM ID109828
Molecular Weight (mg/mol)182.222
Molecular FormulaC10H14O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC NameButanoicacid,2-methyl-5-oxo-1-cyclopenten-1-ylester
Canonical SMILESCCCC(=O)O/C1=C(C)/CCC1=O
PUBCHEM IUPAC INCHIKEYSUJWBOKDKMEAOQ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.753

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.876
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.08729
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 68227-51-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 68227-51-0 Cyclotene butyrate

Compound Image


2D Structure

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