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 ID | 6826 |
| Molecular Weight (mg/mol) | 165.189 |
| Molecular Formula | C9H11NO2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| IUPAC Name | methyl 2-(methylamino)benzoate |
| Canonical SMILES | CNc1ccccc1CNc2ccccc2C(=O)OCC(=O)OC |
| PUBCHEM IUPAC INCHIKEY | GVOWHGSUZUUUDR-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -2.818 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 38.3 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.494 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 2.60166 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | None |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 85-91-6 | |||||
| 2 | 85-91-6 | |||||
| 3 | 85-91-6 |
| Serial No. | Activity Name | Details | References (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 Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Rajanigandha | Polianthes tuberosa essential oil | ||
| 2 | {{7*7}} | Cananga odorata essential oil | ||
| 3 | Garden heliotrope | Heliotropium floridum essential oil |
Compound Image
2D Structure
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