AromaDb: A Database of Plant's Aroma Molecules

Isoamyl Isovalerate Details

: IUPAC Name
3-methylbutyl 3-methylbutanoate
:Chemical Class
:CAS Registry Number
659-70-1
:Description

:Fragrance Type
apple

Physical and Chemical properties

PUBCHEM ID12613
Molecular Weight (mg/mol)172.265
Molecular FormulaC10H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Name3-methylbutyl 3-methylbutanoate
Canonical SMILESCC(C)CCOC(=O)CC(C)C
PUBCHEM IUPAC INCHIKEYXINCECQTMHSORG-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.303

Absorption and Metabolism information

XLOGP3 AA3.1
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.976
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD503.02144 g/kg_body_weight
Ocular IrritancyNone
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
1 659-70-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 659-70-1 Isoamyl Isovalerate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 sweet yarrow Achillea ageratum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)