AromaDb: A Database of Plant's Aroma Molecules

2-Methylpropanoic Acid Details

: IUPAC Name
2-methylpropanoic acid
:Chemical Class
:CAS Registry Number
79-31-2
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID6590
Molecular Weight (mg/mol)88.1051
Molecular FormulaC4H8O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Name2-methylpropanoic acid
Canonical SMILESCC(C)C(=O)O
PUBCHEM IUPAC INCHIKEYKQNPFQTWMSNSAP-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.14

Absorption and Metabolism information

XLOGP3 AA0.8
CACTVS TPSA37.3
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP980.924
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.58772 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 79-31-2 2-Methylpropanoic 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)