Methyl Acetate Details

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Physical and Chemical properties

PUBCHEM ID	6584
Molecular Weight (g/mol)	74.0785
Molecular Formula	C3H6O2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
IUPAC Name	methyl acetate
Canonical SMILES	COC(C)=O
PUBCHEM IUPAC INCHIKEY	KXKVLQRXCPHEJC-UHFFFAOYSA-N
Solubility Level	4
Vapour Pressure	2.386

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	26.3
BBB Level	3
Absorption Level	1
EXT PPB#Prediction	0
AlogP98	0.021
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Single-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Single-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Toxic
Rat Oral LD50	2.27041 g/kg_body_weight
Ocular Irritancy	Moderate
Hepatotoxic#Prediction	0
Effected Human Genes	CES1,ACSS2,ACSS1,ACHE,CES2,ALDH2,ALDH1B1,ALDH9A1,AOX1,PGR,CA2,CYP3A4,DYT10,ALDH3B1,ALDH3B2,MPO,CYP19A1,ABCB1,CYP2E1,CYP17A1,ALDH1A3,PON2,PON3,ASPA,BCHE

Ecological Information

Aerobic Biodegradability Prediction

Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Mild
Environmental hazards	not classified

About Table Headings

Compound Biological Activity

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Peppermint	Kukrail	Mentha piperita Kukrail essential oil
2	Peppermint	Pranjal	Mentha piperita Pranjal essential oil
3	Peppermint	Tushar	Mentha piperita Tushar essential oil
4	Languas galanga		Alpinia galanga essential oil