AromaDb: A Database of Plant's Aroma Molecules

2-Methyldocosane Details

: IUPAC Name
2-methyldocosane
:Chemical Class
Alcohol
:CAS Registry Number
1560-81-2
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID519145
Molecular Weight (mg/mol)324.627
Molecular FormulaC23H48
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count19
IUPAC Name2-methyldocosane
Canonical SMILESCCCCCCCCCCCCCCCCCCCCC(C)C
PUBCHEM IUPAC INCHIKEYAISQJRLSHDWVGU-UHFFFAOYSA-N
Solubility Level0
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA12.4
CACTVS TPSA0
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP9810.659
EXT CYP2D6#Prediction0

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 LD5011.5478 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 1560-81-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1560-81-2 2-Methyldocosane

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Night-flowering Jasmine Nyctanthes essential oil
2 Night-flowering Jasmine Nyctanthes essential oil

Compound Image


2D Structure

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(External database - ChemAxon)