AromaDb: A Database of Plant's Aroma Molecules

Methyl4-pentenoate Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
818-57-5
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID543664
Molecular Weight (mg/mol)114.146
Molecular FormulaC6H10O2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
IUPAC Name
Canonical SMILESC=CCCC(=O)OC
PUBCHEM IUPAC INCHIKEYSHCSFZHSNSGTOP-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.653

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA92
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.209
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 LD501.85181
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
1 818-57-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 818-57-5 Methyl4-pentenoate

Compound Image


2D Structure

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