AromaDb: A Database of Plant's Aroma Molecules

Butan-1-ol Details

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

:Fragrance Type
Minty tea aroma??

Physical and Chemical properties

PUBCHEM ID161475
Molecular Weight (mg/mol)74.124
Molecular FormulaC4H9O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC NameButylalcohol
Canonical SMILESCCCCO
PUBCHEM IUPAC INCHIKEYSXIFAEWFOJETOA-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA0.9
CACTVS TPSA17.07
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP980.97
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 ToxicityToxic
Rat Oral LD501.49022
Ocular IrritancySevere
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 Butan-1-ol

Compound Image


2D Structure

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