AromaDb: A Database of Plant's Aroma Molecules

1-Hexdecanol Details

: IUPAC Name
hexadecan-1-ol
:Chemical Class
Alcohol
:CAS Registry Number
36653-82-4
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID2682
Molecular Weight (mg/mol)242.441
Molecular FormulaC16H34O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count14
IUPAC Namehexadecan-1-ol
Canonical SMILESCCCCCCCCCCCCCCCCO
PUBCHEM IUPAC INCHIKEYBXWNKGSJHAJOGX-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-4.823

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA20.2
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP986.445
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD507.54122 g/kg_body_weight
Ocular IrritancyNone
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 36653-82-4 1-Hexdecanol

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Cymbopogon Cymbopogon nardus essential oil

Compound Image


2D Structure

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(External database - ChemAxon)