AromaDb: A Database of Plant's Aroma Molecules

3,3-Dimethylacrylic acid Details

: IUPAC Name
3-Methylcrotonicacid
:Chemical Class
Acid
:CAS Registry Number
541-47-9
:Description

:Fragrance Type
dairy aroma

Physical and Chemical properties

PUBCHEM ID10931
Molecular Weight (mg/mol)100.119
Molecular FormulaC5H8O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name3-Methylcrotonicacid
Canonical SMILESC/C(C)=C/C(=O)O
PUBCHEM IUPAC INCHIKEYYYPNJNDODFVZLE-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.341
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 LD501.61804
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

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
1 541-47-9 NA NA NA NA NA
2 541-47-9 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 541-47-9 3,3-Dimethylacrylic acid

Compound Image


2D Structure

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