AromaDb: A Database of Plant's Aroma Molecules

Docosene Details

: IUPAC Name
docos-1-ene
:Chemical Class
Alkene
:CAS Registry Number
1599-67-3
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID74138
Molecular Weight (mg/mol)308.585
Molecular FormulaC22H44
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count19
IUPAC Namedocos-1-ene
Canonical SMILESC=CCCCCCCCCCCCCCCCCCCCC
PUBCHEM IUPAC INCHIKEYSPURMHFLEKVAAS-UHFFFAOYSA-N
Solubility Level1
Vapour Pressure-5.556

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA0
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP9810.017
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 ToxicityNon-Toxic
Rat Oral LD507.64046 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
1 1599-67-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1599-67-3 Docosene

Compound Image


2D Structure

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(External database - ChemAxon)