Methyl Benzoate Details

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Physical and Chemical properties

PUBCHEM ID	6826
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/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

About Table Headings

Compound Biological Activity

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	Cananga tree or Ylang-ylang		Cananga odorata essential oil
3	Garden heliotrope		Heliotropium floridum essential oil