AromaDb: A Database of Plant's Aroma Molecules

2-Acetyl-5-methylfuran Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
1193-79-9
:Description

:Fragrance Type
nutty aroma??

Physical and Chemical properties

PUBCHEM ID14514
Molecular Weight (mg/mol)124.141
Molecular FormulaC7H8O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Name
Canonical SMILESCC(=O)c1ccc(C)o1
PUBCHEM IUPAC INCHIKEYKEFJLCGVTHRGAH-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.686

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.11
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.725321
Ocular IrritancyModerate
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 1193-79-9 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1193-79-9 2-Acetyl-5-methylfuran

Compound Image


2D Structure

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