AromaDb: A Database of Plant's Aroma Molecules

2-Butyl-2-butenal Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
roasted aroma??

Physical and Chemical properties

PUBCHEM ID5463946
Molecular Weight (mg/mol)126.2
Molecular FormulaC8H14O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name
Canonical SMILESC/C=C(C=O)CCCC
PUBCHEM IUPAC INCHIKEYRAPHJZMCZKGDSB-XBXARRHUSA-N
Solubility Level3
Vapour Pressure0.205

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.732
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD503.63592
Ocular IrritancySevere
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2-Butyl-2-butenal

Compound Image


2D Structure

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