AromaDb: A Database of Plant's Aroma Molecules

2-Butylpyridine Details

: IUPAC Name
2-butylpyridine
:Chemical Class
:CAS Registry Number
5058-19-5
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID78750
Molecular Weight (mg/mol)135.206
Molecular FormulaC9H13N
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Name2-butylpyridine
Canonical SMILESCCCCc1ccccn1
PUBCHEM IUPAC INCHIKEYADSOSINJPNKUJK-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.651

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA12.9
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.541
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD503.50789 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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 5058-19-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 5058-19-5 2-Butylpyridine

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Vetiver, Khus Gulabi Vetiveria zizanoides gulabi essential oil

Compound Image


2D Structure

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(External database - ChemAxon)