AromaDb: A Database of Plant's Aroma Molecules

Dimethyl salicylate Details

: IUPAC Name
Methylo-methoxybenzoate
:Chemical Class
:CAS Registry Number
606-45-1
:Description

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID61151
Molecular Weight (mg/mol)166.179
Molecular FormulaC9H10O3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC NameMethylo-methoxybenzoate
Canonical SMILESCOC(=O)c1ccccc1OC
PUBCHEM IUPAC INCHIKEYPFYHAAAQPNMZHO-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.893

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA38.79
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.669
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 LD501.78189
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

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
1 606-45-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 606-45-1 Dimethyl salicylate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Aromita Acacia caven essential oil
2 Hibiscus surattensis Hibiscus surattensis essential oil

Compound Image


2D Structure

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(External database - ChemAxon)