AromaDb: A Database of Plant's Aroma Molecules

Methyl Octadecanoate Details

: IUPAC Name
methyl octadecanoate
:Chemical Class
:CAS Registry Number
112-61-8
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID8201
Molecular Weight (mg/mol)298.504
Molecular FormulaC19H38O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count17
IUPAC Namemethyl octadecanoate
Canonical SMILESCCCCCCCCCCCCCCCCCC(=O)OC
PUBCHEM IUPAC INCHIKEYHPEUJPJOZXNMSJ-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-5.08

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP987.53
EXT CYP2D6#Prediction0

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 LD5016.7058 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 112-61-8
2 112-61-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 112-61-8 Methyl Octadecanoate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Blackcurrant Ribes nigrum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)