AromaDb: A Database of Plant's Aroma Molecules

Methyl Acetate Details

: IUPAC Name
methyl acetate
:Chemical Class
:CAS Registry Number
79-20-9
:Description

:Fragrance Type
citrus

Physical and Chemical properties

PUBCHEM ID6584
Molecular Weight (mg/mol)74.0785
Molecular FormulaC3H6O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Namemethyl acetate
Canonical SMILESCOC(C)=O
PUBCHEM IUPAC INCHIKEYKXKVLQRXCPHEJC-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure2.386

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level3
Absorption Level1
EXT PPB#Prediction0
AlogP980.021
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.27041 g/kg_body_weight
Ocular IrritancyModerate
Hepatotoxic#Prediction0
Effected Human GenesCES1,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 PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 79-20-9 Methyl Acetate

Compound Image


2D Structure

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(External database - ChemAxon)