AromaDb: A Database of Plant's Aroma Molecules

Ethyl 2-methylbutyrate Details

: IUPAC Name
ethyl 2-methylbutanoate
:Chemical Class
:CAS Registry Number
7452-79-1
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID24020
Molecular Weight (mg/mol)130.185
Molecular FormulaC7H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Nameethyl 2-methylbutanoate
Canonical SMILESCCOC(=O)C(C)CC
PUBCHEM IUPAC INCHIKEYHCRBXQFHJMCTLF-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.678

Absorption and Metabolism information

XLOGP3 AA1.9
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP981.955
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD505.264 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 7452-79-1
2 7452-79-1 Homo sapiens NCI human tumor cell line growth inhibition assay. Data for the A498 Renal cell line Active
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 7452-79-1 Ethyl 2-methylbutyrate

Compound Image


2D Structure

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