AromaDb: A Database of Plant's Aroma Molecules

1-Hexadecanol Details

: IUPAC Name
1-Hexadecanol
:Chemical Class
:CAS Registry Number
36653-82-4
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID2682
Molecular Weight (mg/mol)242.448
Molecular FormulaC16H34O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name1-Hexadecanol
Canonical SMILESCCCCCCCCCCCCCCCCO
PUBCHEM IUPAC INCHIKEYBXWNKGSJHAJOGX-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-4.823

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
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
Ocular IrritancyNone
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 36653-82-4 1-Hexadecanol

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Java cotton Ceiba pentandra essential oil

Compound Image


2D Structure

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(External database - ChemAxon)