Methyl Acetate Details
: IUPAC Name
methyl acetate
:Chemical Class
:CAS Registry Number
79-20-9
:Description
:Fragrance Type
citrus
Physical and Chemical properties
| PUBCHEM ID | 6584 |
| Molecular Weight (mg/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 |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 79-20-9 | Methyl Acetate |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Peppermint | Pranjal | Mentha piperita Pranjal essential oil | |
| 2 | Peppermint | Kukrail | Mentha piperita Kukrail essential oil | |
| 3 | Peppermint | Tushar | Mentha piperita Tushar essential oil | |
| 4 | Languas galanga | Alpinia galanga essential oil |
Compound Image
2D Structure
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