AromaDb: A Database of Plant's Aroma Molecules

2-Methylbutyric Acid Details

: IUPAC Name
2-methylbutanoic acid
:Chemical Class
Acid
:CAS Registry Number
116-53-0
:Description

:Fragrance Type
grass

Physical and Chemical properties

PUBCHEM ID8314
Molecular Weight (mg/mol)102.132
Molecular FormulaC5H10O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name2-methylbutanoic acid
Canonical SMILESCCC(C)C(=O)O
PUBCHEM IUPAC INCHIKEYWLAMNBDJUVNPJU-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA37.3
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.381
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.56049 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
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
1 116-53-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 116-53-0 2-Methylbutyric Acid

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Scotch spearmint MCAS-2 Mentha X gracilis MCAS-2 essential oil
2 Scotch spearmint Pratik Mentha x gracilis Pratik essential oil

Compound Image


2D Structure

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(External database - ChemAxon)