AromaDb: A Database of Plant's Aroma Molecules

1-Hexen-3-Ol Details

: IUPAC Name
hex-1-en-3-ol
:Chemical Class
Alcohol
:CAS Registry Number
4798-44-1
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID20928
Molecular Weight (mg/mol)100.159
Molecular FormulaC6H12O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Namehex-1-en-3-ol
Canonical SMILESC=CC(O)CCC
PUBCHEM IUPAC INCHIKEYBVOSSZSHBZQJOI-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA1.5
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP981.616
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.32835 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 4798-44-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4798-44-1 1-Hexen-3-Ol

Compound Image


2D Structure

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