AromaDb: A Database of Plant's Aroma Molecules

Acetylfuran Details

: IUPAC Name
2-Furylmethylketone
:Chemical Class
:CAS Registry Number
1192-62-7
:Description

:Fragrance Type
Coffee-like aroma??

Physical and Chemical properties

PUBCHEM ID14505
Molecular Weight (mg/mol)110.114
Molecular FormulaC6H6O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
IUPAC Name2-Furylmethylketone
Canonical SMILESCC(=O)c1ccco1
PUBCHEM IUPAC INCHIKEYIEMMBWWQXVXBEU-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.444

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA42.85
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP980.965
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionMutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.59108
Ocular IrritancyModerate
Hepatotoxic#Prediction0
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 1192-62-7 NA NA NA NA NA
2 1192-62-7 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1192-62-7 Acetylfuran

Compound Image


2D Structure

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