AromaDb: A Database of Plant's Aroma Molecules

Allyl 2-ethylbutanoate Details

: IUPAC Name
Allyl2-ethylbutyrate
:Chemical Class
:CAS Registry Number
7493-69-8
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID61408
Molecular Weight (mg/mol)156.227
Molecular FormulaC9H16O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC NameAllyl2-ethylbutyrate
Canonical SMILESC=CCOC(=O)C(CC)CC
PUBCHEM IUPAC INCHIKEYNBKXNUWCFMZFMM-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.385

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.679
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.04718
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 7493-69-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 7493-69-8 Allyl 2-ethylbutanoate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Papaya Carica papaya essential oil
2 Papaya Carica papaya essential oil

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)