AromaDb: A Database of Plant's Aroma Molecules

Pentacosane Details

: IUPAC Name
pentacosane
:Chemical Class
Alkane
:CAS Registry Number
629-99-2
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID12406
Molecular Weight (mg/mol)352.68
Molecular FormulaC25H52
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count22
IUPAC Namepentacosane
Canonical SMILESCCCCCCCCCCCCCCCCCCCCCCCCC
PUBCHEM IUPAC INCHIKEYYKNWIILGEFFOPE-UHFFFAOYSA-N
Solubility Level0
Vapour Pressure-6.42

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA0
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP9811.776
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD5029.6545 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
1 629-99-2
2 629-99-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 629-99-2 Pentacosane

Compound Image


2D Structure

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(External database - ChemAxon)