AromaDb: A Database of Plant's Aroma Molecules

2-methylbutanal Details

: IUPAC Name
2-methylbutanal
:Chemical Class
Aldehyde
:CAS Registry Number
96-17-3
:Description

:Fragrance Type
almond

Physical and Chemical properties

PUBCHEM ID7284
Molecular Weight (mg/mol)86.1323
Molecular FormulaC5H10O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name2-methylbutanal
Canonical SMILESCCC(C)C=O
PUBCHEM IUPAC INCHIKEYBYGQBDHUGHBGMD-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA1.1
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.403
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.81748 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

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 96-17-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 96-17-3 2-methylbutanal

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Horsechestnut Aesculus hippocastanum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)