AromaDb: A Database of Plant's Aroma Molecules

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, ester Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
151716-36-8
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID102861
Molecular Weight (mg/mol)226.319
Molecular FormulaC13H22O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
IUPAC Name
Canonical SMILESCCCCC[C@@H]1C(=O)CC[C@H]1CC(=O)OC
PUBCHEM IUPAC INCHIKEYKVWWIYGFBYDJQC-QWRGUYRKSA-N
Solubility Level3
Vapour Pressure-3.332

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA0
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.801
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.12808
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 151716-36-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 151716-36-8 Cyclopentaneacetic acid, 3-oxo-2-pentyl-, ester

Compound Image


2D Structure

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