AromaDb: A Database of Plant's Aroma Molecules

Methyl Benzoate Details

: IUPAC Name
methyl 2-(methylamino)benzoate
:Chemical Class
Alcohol
:CAS Registry Number
85-91-6
:Description

:Fragrance Type
sweet

Physical and Chemical properties

PUBCHEM ID6826
Molecular Weight (mg/mol)165.189
Molecular FormulaC9H11NO2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
IUPAC Namemethyl 2-(methylamino)benzoate
Canonical SMILESCNc1ccccc1CNc2ccccc2C(=O)OCC(=O)OC
PUBCHEM IUPAC INCHIKEYGVOWHGSUZUUUDR-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-2.818

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA38.3
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.494
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.60166 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 85-91-6
2 85-91-6
3 85-91-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 85-91-6 Methyl Benzoate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Rajanigandha Polianthes tuberosa essential oil
2 Balinese Cananga odorata essential oil
3 Garden heliotrope Heliotropium floridum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)