AromaDb: A Database of Plant's Aroma Molecules

2-Butyrylfuran Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
Balsamic

Physical and Chemical properties

PUBCHEM ID228588
Molecular Weight (mg/mol)138.168
Molecular FormulaC8H10O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name
Canonical SMILESCCCC(=O)c1ccco1
PUBCHEM IUPAC INCHIKEYGONWJZJNVDRECJ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.773

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.088
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.3975
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2-Butyrylfuran

Compound Image


2D Structure

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