AromaDb: A Database of Plant's Aroma Molecules

2-Acetyl-3,5-dimethylfuran Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
22940-86-9
:Description

:Fragrance Type
Sweet balsamic aroma

Physical and Chemical properties

PUBCHEM ID579675
Molecular Weight (mg/mol)138.168
Molecular FormulaC8H10O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name
Canonical SMILESCC(=O)c1oc(C)cc1C
PUBCHEM IUPAC INCHIKEYSQWQZVDNBPEROH-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.983

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA29.96
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.596
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.582088
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 22940-86-9
2 22940-86-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 22940-86-9 2-Acetyl-3,5-dimethylfuran

Compound Image


2D Structure

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