AromaDb: A Database of Plant's Aroma Molecules

Isovaleraldehyde Details

: IUPAC Name
3-methylbutanal
:Chemical Class
:CAS Registry Number
590-86-3
:Description

:Fragrance Type
almond

Physical and Chemical properties

PUBCHEM ID11552
Molecular Weight (mg/mol)86.1323
Molecular FormulaC5H10O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name3-methylbutanal
Canonical SMILESCC(C)CC=O
PUBCHEM IUPAC INCHIKEYYGHRJJRRZDOVPD-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure1.881

Absorption and Metabolism information

XLOGP3 AA1
CACTVS TPSA17.1
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.192
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 LD501.61156 g/kg_body_weight
Ocular IrritancyModerate
Hepatotoxic#Prediction0
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 590-86-3 Isovaleraldehyde

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)