AromaDb: A Database of Plant's Aroma Molecules

Ethyl isovalerate Details

: IUPAC Name
ethyl 3-methylbutanoate
:Chemical Class
:CAS Registry Number
108-64-5
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID7945
Molecular Weight (mg/mol)130.185
Molecular FormulaC7H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Nameethyl 3-methylbutanoate
Canonical SMILESCCOC(=O)CC(C)C
PUBCHEM IUPAC INCHIKEYPPXUHEORWJQRHJ-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.802

Absorption and Metabolism information

XLOGP3 AA1.7
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.744
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 ToxicityToxic
Rat Oral LD503.02424 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
1 108-64-5
2 108-64-5 TP53 Homo sapiens qHTS assay for small molecule agonists of the p53 signaling pathway Active
3 108-64-5 ATAD5 Homo sapiens qHTS assay for small molecules that induce genotoxicity in human embryonic kidney cells expressing luciferase-tagged ATAD5 Active
4 108-64-5 ATAD5 Homo sapiens qHTS assay for small molecules that induce genotoxicity in human embryonic kidney cells expressing luciferase-tagged ATAD5: Summary Active
5 108-64-5 NR3C1 Homo sapiens qHTS assay to identify small molecule antagonists of the glucocorticoid receptor (GR) signaling pathway Active
6 108-64-5 AR Homo sapiens qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway using the MDA cell line Active
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 108-64-5 Ethyl isovalerate

Compound Image


2D Structure

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(External database - ChemAxon)