METHYL ACETATE (CED0004834)

Record Information
Version1.0
Creation Date2016-05-19 02:14:20 UTC
Update Date2026-04-17 19:11:57 UTC
Accession NumberCHEM006482
Identification
Common NameMETHYL ACETATE
ClassSmall Molecule
Description
Methyl acetate is an organic compound with the formula C3H6O2 and an average molecular weight of 74.08 g/mol. METHYL ACETATE belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, this compound serves several roles, including use as a solvent, fragrance, diluent, cleaning agent, and solubility enhancer. It is also utilized as a flavouring and nutrient. Methyl acetate is found in or released from 29 recorded sources. These include electrical and electronic equipment such as antennas, communication cables or conductors, conductors or conductive bodies characterised by the conductive materials, cores yokes or armatures, and electric switches. Within household cleaning and consumer products, it is associated with bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, and other smoking requisites. In the context of food, food processing and cookware, it is linked to food contact materials, food preservation, the treatment of hops, fermentation processes for beer, and the preparation of wine or sparkling wine. Additionally, it is found in drinking water and water supply. Recorded exposure routes for the compound include inhalation, oral, and touch. Regarding its interaction with plastics, results are inconclusive in polyurethane.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Acetate de methyleChEBI
Acetic acid methyl esterChEBI
AcOMeChEBI
CH3CO2CH3ChEBI
CH3COOCH3ChEBI
DevotonChEBI
MeOAcChEBI
Methyl ethanoateChEBI
MethylacetatChEBI
TeretonChEBI
Acetic acid de methyleGenerator
Acetate methyl esterGenerator
Methyl ethanoic acidGenerator
Methyl acetic acidGenerator
Acetic acid, methyl esterHMDB
Acetic acid,methyl esterHMDB
Ethyl ester OF monoacetic acidHMDB
FEMA 2676HMDB
HSDB 95HMDB
METHYL acetATE, 97%HMDB
Methyl acetic esterHMDB
Methyl ester OF acetic acidHMDB
Methyl-acetateHMDB
MethylacetaatHMDB
Methyle (acetate de)HMDB
Methylester kiseliny octoveHMDB
MetileHMDB
Metile (acetato di)HMDB
Octan metyluHMDB
Chemical FormulaC3H6O2
Average Molecular Mass74.079 g/mol
Monoisotopic Mass74.037 g/mol
CAS Registry Number79-20-9
IUPAC Namemethyl acetate
Traditional Namemethyl acetate
SMILESCOC(C)=O
InChI IdentifierInChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
InChI KeyKXKVLQRXCPHEJC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentMethyl esters
Alternative Parents
Substituents
  • Methyl ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility259 g/LALOGPS
logP0.18ALOGPS
logP-0.077ChemAxon
logS0.54ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.41 m³·mol⁻¹ChemAxon
Polarizability7.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0006-9000000000-4756b467f06f20361e44Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-5159f548daf4863c7b5fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-8e16bef1c0d338a20817Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-4756b467f06f20361e44Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-5159f548daf4863c7b5fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-8e16bef1c0d338a20817Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-006x-9000000000-2e654baf975da65a4e69Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-9000000000-b1f6888fe1c824f0554aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-b2ff0c2f4a7b9a3ec380Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-b923d9ac4ee5f8a0dc11Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-5281419eb66f1a975c16Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-6fa6e544dfea79b0c770Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-bfa93bd1d3be43492276Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-edf31adaab90917da781Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-a18665b48b96b6efae4cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dl-9000000000-c017bec70f7f1f943e1cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-38f5194f74dd1669b1f7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-6ec74bc1ba5c32a6e9adNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-0825639de956c4933754Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-87bbaed151efac084591Not AvailableView Spectrum
MSMS Spectrumsplash10-0006-9000000000-b1ba1d5d07d16b762fc5Not AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2654.0Log mg/kg[1500:4700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
490Personal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
506AntennasElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
540X Ray TubesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)649.963
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)794.373
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)622.794
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)856.653
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)756.072
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)963.695
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)858.521
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)1245.59
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)535.68
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)363.634
Nuclear factor erythroid 2-related factor 2 structureClick to view 3D structureNuclear factor erythroid 2-related factor 2Q16236HumansPredicted (SEA)58.4648
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)1043.26
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)2.72472
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)6.46149
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)26.1573
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)282.203
Click to view 3D structureMuscarinic acetylcholine receptor M4P08485Rattus norvegicusPredicted (SEA)88.826
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)951.785
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)848.946
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)2813.0
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)244.68
Click to view 3D structureMuscarinic acetylcholine receptor M3P08483Rattus norvegicusPredicted (SEA)430.895
Click to view 3D structureCarnitine palmitoyltransferase 1AQ9MYX2Sus scrofaPredicted (SEA)24.0554
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)2888.6
Lysine-specific demethylase 5C structureClick to view 3D structureLysine-specific demethylase 5CP41229HumansPredicted (SEA)534.98
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031523
FooDB IDFDB008125
Phenol Explorer IDNot Available
KNApSAcK IDC00048479
BiGG IDNot Available
BioCyc IDMETHYL-ACETATE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMethyl_acetate
Chemspider ID6335
ChEBI ID77700
PubChem Compound ID6584
Kegg Compound IDC17530
YMDB IDNot Available
ECMDB IDM2MDB005930
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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19. Qiu F, Taylor AW, Men S, Villar-Garcia IJ, Licence P: An ultra high vacuum-spectroelectrochemical study of the dissolution of copper in the ionic liquid (N-methylacetate)-4-picolinium bis(trifluoromethylsulfonyl)imide. Phys Chem Chem Phys. 2010 Feb 28;12(8):1982-90. doi: 10.1039/b924985k. Epub 2010 Jan 26.
20. Stamato FM, Longo E, Ferreira R, Tapia O: The catalytic mechanism of serine proteases. III. An Indo-ISCRF study of the methylacetate docking in alpha-chymotrypsin. J Theor Biol. 1986 Jan 7;118(1):45-59.
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