AromaDb: A Database of Plant's Aroma Molecules

2,5-Dimethyl-3-acetylfuran Details

: IUPAC Name
3-Acetyl-2,5-dimethylfuran
:Chemical Class
:CAS Registry Number
10599-70-9
:Description

:Fragrance Type
nutty aroma??

Physical and Chemical properties

PUBCHEM ID61527
Molecular Weight (mg/mol)138.168
Molecular FormulaC8H10O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Name3-Acetyl-2,5-dimethylfuran
Canonical SMILESCC(=O)c1cc(C)oc1C
PUBCHEM IUPAC INCHIKEYKBSVBCHYXYXDAG-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.206

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP980.964
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.966335
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 10599-70-9
2 10599-70-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 10599-70-9 2,5-Dimethyl-3-acetylfuran

Compound Image


2D Structure

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