AromaDb: A Database of Plant's Aroma Molecules

Hexadecane Details

: IUPAC Name
hexadecane
:Chemical Class
:CAS Registry Number
544-76-3
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID11006
Molecular Weight (mg/mol)226.441
Molecular FormulaC16H34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count13
IUPAC Namehexadecane
Canonical SMILESCCCCCCCCCCCCCCCC
PUBCHEM IUPAC INCHIKEYDCAYPVUWAIABOU-UHFFFAOYSA-N
Solubility Level1
Vapour Pressure-3.081

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA0
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP987.67
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 LD5010.8814 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Severe
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 544-76-3 CXCL8 Homo sapiens n-hexadecane results in increased expression of and results in increased secretion of CXCL8 protein increases^expression|increases^secretion 19720135
2 544-76-3 IL1A Homo sapiens n-hexadecane results in increased expression of and results in increased secretion of IL1A protein increases^expression|increases^secretion 19720135
3 544-76-3 IL6 Homo sapiens n-hexadecane results in increased expression of and results in increased secretion of IL6 protein increases^expression|increases^secretion 19720135
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 544-76-3 Hexadecane

Compound Image


2D Structure

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(External database - ChemAxon)