AromaDb: A Database of Plant's Aroma Molecules

2,4-Dimethyl-2-pentenoic acid Details

: IUPAC Name
2,4-dimethylpent-2-enoic acid
:Chemical Class
Acid
:CAS Registry Number
3876-52-6
:Description

:Fragrance Type
sweet

Physical and Chemical properties

PUBCHEM ID53422899
Molecular Weight (mg/mol)128.173
Molecular FormulaC7H12O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
IUPAC Name
Canonical SMILESC/C(=CC(C)C)C(=O)O
PUBCHEM IUPAC INCHIKEYDMHLGGQHOSTMJG-GQCTYLIASA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP982.049
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 ToxicityNon-Toxic
Rat Oral LD501.13734
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 3876-52-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3876-52-6 2,4-Dimethyl-2-pentenoic acid

Compound Image


2D Structure

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