AromaDb: A Database of Plant's Aroma Molecules

2,3-Dimethylacrolein Details

: IUPAC Name
2-Methyl-2-butenal
:Chemical Class
Aldehyde
:CAS Registry Number
497-03-0
:Description

:Fragrance Type
ethereal aroma

Physical and Chemical properties

PUBCHEM ID10336
Molecular Weight (mg/mol)84.119
Molecular FormulaC5H8O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name2-Methyl-2-butenal
Canonical SMILESC/C=C(C)/C=O
PUBCHEM IUPAC INCHIKEYACWQBUSCFPJUPN-HWKANZROSA-N
Solubility Level4
Vapour Pressure1.576

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.363
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.3777
Ocular IrritancyModerate
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
1 497-03-0
2 497-03-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 497-03-0 2,3-Dimethylacrolein

Compound Image


2D Structure

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