AromaDb: A Database of Plant's Aroma Molecules

(Z)-2-Hexenol Details

: IUPAC Name
hexan-2-ol
:Chemical Class
Alcohol
:CAS Registry Number
54972-97-3
:Description

:Fragrance Type
grass

Physical and Chemical properties

PUBCHEM ID12297
Molecular Weight (mg/mol)102.175
Molecular FormulaC6H14O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Namehexan-2-ol
Canonical SMILESCCCCC(C)O
PUBCHEM IUPAC INCHIKEYQNVRIHYSUZMSGM-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.563

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.804
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.5395 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 54972-97-3
2 54972-97-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 54972-97-3 (Z)-2-Hexenol

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 American wild mint Mentha essential canadensis essential oil

Compound Image


2D Structure

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(External database - ChemAxon)