AromaDb: A Database of Plant's Aroma Molecules

3-Buten-2-Ol Details

: IUPAC Name
but-3-en-2-ol
:Chemical Class
Alcohol
:CAS Registry Number
598-32-3
:Description

:Fragrance Type
balsamic

Physical and Chemical properties

PUBCHEM ID11716
Molecular Weight (mg/mol)72.1057
Molecular FormulaC4H8O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Namebut-3-en-2-ol
Canonical SMILESC=CC(C)O
PUBCHEM IUPAC INCHIKEYMKUWVMRNQOOSAT-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure1.44

Absorption and Metabolism information

XLOGP3 AA0.6
CACTVS TPSA20.2
BBB Level2
Absorption Level1
EXT PPB#Prediction0
AlogP980.636
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 LD500.485778 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
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
1 598-32-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 598-32-3 3-Buten-2-Ol

Compound Image


2D Structure

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