AromaDb: A Database of Plant's Aroma Molecules

2-Amylfuran Details

: IUPAC Name
2-pentylfuran
:Chemical Class
:CAS Registry Number
3777-69-3
:Description

:Fragrance Type
butter

Physical and Chemical properties

PUBCHEM ID19602
Molecular Weight (mg/mol)138.207
Molecular FormulaC9H14O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Name2-pentylfuran
Canonical SMILESCCCCCc1ccco1
PUBCHEM IUPAC INCHIKEYYVBAUDVGOFCUSG-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.581

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA13.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.114
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 LD503.45073 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

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 3777-69-3
2 3777-69-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3777-69-3 2-Amylfuran

Compound Image


2D Structure

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(External database - ChemAxon)