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Methyl Acetate

PubChem CID: 6584

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Compound Synonyms METHYL ACETATE, 79-20-9, Methyl ethanoate, Acetic acid, methyl ester, Devoton, Tereton, Acetic acid methyl ester, Methylacetat, Methyl acetic ester, Acetate de methyle, Methylacetaat, Octan metylu, Metile (acetato di), Methyle (acetate de), Methylester kiseliny octove, HSDB 95, Ethyl ester of monoacetic acid, CH3COOCH3, FEMA No. 2676, FEMA Number 2676, MeOAc, Methyl acetate (natural), Methyl ester of acetic acid, Methylacetat [German], CCRIS 5846, NSC 405071, AcOMe, EINECS 201-185-2, UN1231, UNII-W684QT396F, ACETIC ACID,METHYL ESTER, DTXSID4021767, METHYL-ACETATE, CHEBI:77700, W684QT396F, CH3CO2CH3, NSC-405071, METHYL ACETATE [MI], METHYL ACETATE [FCC], METHYL ACETATE [FHFI], METHYL ACETATE [HSDB], DTXCID101767, METHYL ACETATE [USP-RS], EC 201-185-2, Methylacetat (german), UN 1231, NCGC00090940-01, Acetic acid-methyl ester, METHYL ACETATE (USP-RS), Methylacetaat [Dutch], Octan metylu [Polish], CAS-79-20-9, Methyl Acetate, Acetic acid methyl ester, Acetate de methyle [French], Methyle (acetate de) [French], Metile (acetato di) [Italian], Methylester kiseliny octove [Czech], Metile, METHYL ACETATE, 97%, 1-Methyl acetate, MFCD00008711, CH3COOMe, methyl ester acetic acid, Methyl acetate [UN1231] [Flammable liquid], WLN: 1VO1, CHEMBL14079, METHYL ACETATE [INCI], Methyl acetate (ACGIH:OSHA), Methyl acetate, >=98%, FG, FEMA 2676, Methyl acetate, analytical standard, HY-Y0874, WAA30054, Methyl acetate, anhydrous, 99.5%, Methyl acetate, natural, 98%, FG, Tox21_113243, Tox21_200057, NSC405071, STL281977, AKOS000120042, Methyl acetate, ReagentPlus(R), 99%, Methyl acetate, for HPLC, >=99.8%, NCGC00090940-02, NCGC00257611-01, DB-255268, NS00003464, S0300, EN300-15476, Methyl acetate, SAJ first grade, >=99.0%, C17530, Methyl acetate [UN1231] [Flammable liquid], Methyl acetate, JIS special grade, >=99.5%, A839618, Q414189, Acetic acid-methyl ester 1000 microg/mL in Methanol, Methyl acetate, United States Pharmacopeia (USP) Reference Standard, 201-185-2
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Wax monoesters
Deep Smiles COC=O)C
Heavy Atom Count 5.0
Classyfire Class Carboxylic acids and derivatives
Description Methyl acetate is an ester that is synthesized from acetic acid and methanol in the presence of strong acids such as sulfuric acid in an esterification reaction. In the presence of strong bases such as sodium hydroxide or strong acids such as hydrochloric acid or sulfuric acid it is hydrolyzed back into methanol and acetic acid, especially at elevated temperature., Methyl acetate, also known as acetic acid methyl ester or methyl ethanoate, is a clear, flammable liquid with a characteristic, not unpleasant smell like certain glues or nail polish removers. Methyl acetate has characteristics very similar to its analog ethyl acetate. Methyl acetate is used as a solvent in glues, paints, and nail polish removers, in chemical reactions, and for extractions. Methyl acetate is a non-polar (lipophilic) to weakly polar (hydrophilic) aprotic solvent. Methyl acetate has a solubility of 25% in water at room temperature. At elevated temperature its solubility in water is much higher. Methyl acetate is not stable in the presence of strong aqueous bases or acids. Methyl acetate is VOC exempt., The conversion of methyl acetate back into its components, by an acid, is a first-order reaction with respect to the ester. The reaction of methyl acetate and a base, for example sodium hydroxide, is a second-order reaction with respect to both reactants. Methyl acetate is a flavouring agent and can be found in many foods, some of which are apple, grape, banana, orange mint, and ginger.
Classyfire Subclass Carboxylic acid derivatives
Isotope Atom Count 0.0
Molecular Complexity 40.2
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P00352
Iupac Name methyl acetate
Prediction Hob 1.0
Class Carboxylic acids and derivatives
Veber Rule True
Classyfire Superclass Organic acids and derivatives
Target Id NPT94
Xlogp 0.2
Superclass Organic acids and derivatives
Subclass Carboxylic acid derivatives
Gsk 4 400 Rule True
Molecular Formula C3H6O2
Prediction Swissadme 0.0
Inchi Key KXKVLQRXCPHEJC-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs 0.691
Rotatable Bond Count 1.0
State Liquid
Logd 0.148
Synonyms Acetate de methyle, Acetate methyl ester, Acetic acid de methyle, Acetic acid methyl ester, Acetic acid, methyl ester, Acetic acid,methyl ester, AcOMe, CH3CO2CH3, CH3COOCH3, Devoton, Ethyl ester of monoacetic acid, FEMA 2676, HSDB 95, MeOAc, Methyl acetate [UN1231] [Flammable liquid], METHYL ACETATE, 97%, Methyl acetic ester, Methyl ester of acetic acid, Methyl ethanoate, Methyl ethanoic acid, Methyl-acetate, Methylacetaat, Methylacetat, Methylacetat (german), Methyle (acetate de), Methylester kiseliny octove, Metile, Metile (acetato di), Octan metylu, Tereton, Methyl acetic acid, Ethyl ester OF monoacetic acid, METHYL acetATE, 97%, Methyl ester OF acetic acid, methyl acetate, methylacetate
Esol Class Very soluble
Functional Groups COC(C)=O
Compound Name Methyl Acetate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 74.0368
Formal Charge 0.0
Monoisotopic Mass 74.0368
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 74.08
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -0.3466898
Inchi InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
Smiles CC(=O)OC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Methyl esters
Np Classifier Superclass Fatty esters

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  • 2. Outgoing r'ship FOUND_IN to/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0
  • 3. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 11. Outgoing r'ship FOUND_IN to/from Bassia Scoparia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16813322
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  • 13. Outgoing r'ship FOUND_IN to/from Catha Edulis (Plant) Rel Props:Reference:ISBN:9788185042114
  • 14. Outgoing r'ship FOUND_IN to/from Citrullus Lanatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698616
  • 15. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700445
  • 16. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1467797
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