AromaDb: A Database of Plant's Aroma Molecules

Methyl decanoate Details

: IUPAC Name
methyl decanoate
:Chemical Class
:CAS Registry Number
110-42-9
:Description

:Fragrance Type
grape

Physical and Chemical properties

PUBCHEM ID8050
Molecular Weight (mg/mol)186.291
Molecular FormulaC11H22O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
IUPAC Namemethyl decanoate
Canonical SMILESCCCCCCCCCC(=O)OC
PUBCHEM IUPAC INCHIKEYYRHYCMZPEVDGFQ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.562

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.881
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 ToxicityNon-Toxic
Rat Oral LD506.34011 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
1 110-42-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 110-42-9 Methyl decanoate

Compound Image


2D Structure

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