AromaDb: A Database of Plant's Aroma Molecules

2-Butylfuran Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
4466-24-4
:Description

:Fragrance Type
Spicy aroma??

Physical and Chemical properties

PUBCHEM ID20534
Molecular Weight (mg/mol)124.184
Molecular FormulaC8H12O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
IUPAC Name
Canonical SMILESCCCCc1ccco1
PUBCHEM IUPAC INCHIKEYNWZIYQNUCXUJJJ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.354

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA46.53
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.658
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.97528
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 4466-24-4
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4466-24-4 2-Butylfuran

Compound Image


2D Structure

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