AromaDb: A Database of Plant's Aroma Molecules

2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran Details

: IUPAC Name
4-Hydroxy-2,5-dimethyl-32H-furanone
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
pineapple aroma

Physical and Chemical properties

PUBCHEM ID19309
Molecular Weight (mg/mol)128.13
Molecular FormulaC6H8O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name4-Hydroxy-2,5-dimethyl-32H-furanone
Canonical SMILESC/C1=C(O)/C(=O)C(C)O1
PUBCHEM IUPAC INCHIKEYINAXVXBDKKUCGI-GSVOUGTGSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA9.23
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP980.113
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.371705
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran

Compound Image


2D Structure

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