AromaDb: A Database of Plant's Aroma Molecules

Isoamyl-2-Methyl Butyrate Details

: IUPAC Name
3-methylbutyl butanoate
:Chemical Class
:CAS Registry Number
106-27-4
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID7795
Molecular Weight (mg/mol)158.238
Molecular FormulaC9H18O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Name3-methylbutyl butanoate
Canonical SMILESCCCC(=O)OCCC(C)C
PUBCHEM IUPAC INCHIKEYPQLMXFQTAMDXIZ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.076

Absorption and Metabolism information

XLOGP3 AA2.6
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.724
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 LD502.55659 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesDNMT1, MTR, CDKN2A, BCKDHA, BCKDHB, TP53, CASP3, BCKDK, MLH1, HDAC9, TNF, SETD2, GSTP1, BCAT1, AHCY, ESR1, HDAC1, AS3MT, BCAT2, ACSM1, ABAT, MTRR, CDH1, DHFR, BHMT2

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
1 106-27-4
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 106-27-4 Isoamyl-2-Methyl Butyrate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Peppermint CIM-Madhuras Mentha piperita CIm-Madhuras essential oil

Compound Image


2D Structure

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(External database - ChemAxon)