IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product NameMethylacetateIUPAC Namemethyl acetate Molecular StructureCAS Registry Number 79-20-9EINECS Number201-185-2MDL NumberMFCD00008711Beilstein Registry Number1736662SynonymsMETHYL ACETATE79-20-9Methyl ethanoateTeretonAcetic acid, methyl esterDevotonAcetic acid methyl esterMethylacetatAcetate de methyleMethylacetaatMethyl acetic esterOctan metyluMetile (acetato di)Methyle (acetate de)Methylester kiseliny octoveEthyl ester of monoacetic acidHSDB 95Methylacetat FEMA No. 2676CH3COOCH3MeOAcMethyl ester of acetic acidNSC 405071METHYL-ACETATEACETIC ACID,METHYL ESTERDTXSID4021767CHEBI:77700W684QT396FNSC-405071Methylacetat (german)NCGC00090940-01Acetic acid-methyl esterDTXCID101767Methylacetaat Octan metylu FEMA Number 2676Methyl acetate (natural)CAS-79-20-9Methyl Acetate; Acetic acid methyl esterAcetate de methyle CCRIS 5846Methyle (acetate de) Metile (acetato di) Methylester kiseliny octove EINECS 201-185-2UN1231MetileMETHYL ACETATE, 97%UNII-W684QT396FAcOMe1-Methyl acetateCH3COOMeMethyl acetate CH3CO2CH3EC 201-185-2METHYL ACETATE METHYL ACETATE WLN: 1VO1CHEMBL14079METHYL ACETATE METHYL ACETATE METHYL ACETATE Methyl acetate, >=98%, FGMETHYL ACETATE FEMA 2676Methyl acetate, analytical standardMethyl acetate, anhydrous, 99.5%Methyl acetate, natural, 98%, FGTox21_113243Tox21_200057Methyl acetate, reagent grade, 95%MFCD00008711NSC405071STL281977AKOS000120042Methyl acetate, ReagentPlus(R), 99%UN 1231Methyl acetate, for HPLC, >=99.8%NCGC00090940-02NCGC00257611-01FT-0621748S0300EN300-15476Methyl acetate, SAJ first grade, >=99.0%C17530Methyl acetate Methyl acetate, JIS special grade, >=99.5%InChI=1/C3H6O2/c1-3(4)5-2/h1-2HA839618Q414189J-522583Acetic acid-methyl ester 1000 microg/mL in MethanolMethyl acetate, United States Pharmacopeia (USP) Reference StandardMolecular FormulaC3H6O2Molecular Weight74.08InChIInChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3InChI KeyKXKVLQRXCPHEJC-UHFFFAOYSA-NIsomeric SMILESCC(=O)OC
Patent InformationPatent IDTitlePublication DateWO2023/49476CATALYTIC METHODS FOR CARBONYLATION OF ESTERS2023CN116041156Synthesis method of 5-(2, 4, 6-trimethylphenyl)-2-propionyl-3-hydroxy-2-cyclohexene-1-ketone2023US2022/81384DIRECT CONVERSION OF ESTERS TO CARBOXYLATES2022US2022/380279HYDROGENATION OF ESTERS TO ALCOHOLS IN THE PRESENCE OF A RU-PNN COMPLEX2022CN113861058Triamidotoluene nucleating agent, and preparation method and use method thereof2021
Physical Data
AppearanceTransparent liquid,no visible impuritiesMethanol≤0.01%(m/m)Moisture ≤0.05%(m/m)Density(20℃)0.86（g/cm3)
Melting Point, °C -98-98.15-98-98.05-98.7
Boiling Point, °CPressure (Boiling Point), Torr5756.6751.355756.5 - 5756.25
Density, g·cm-3Measurement Temperature, °C44.9939.9934.9929.9924.990.9003644.990.9071839.99
Description (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))Desorptionnano silica supported 38.3 wt % copperSorption table20poly(phenylene isophthalamide) membraneSorption table20poly(phenylene isophthalamide) membrane containing 1 wt % detonation nanodiamond
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Chemical shifts1Hchloroform-d124.84Chemical shifts13Cchloroform-d124.84Chemical shifts, Spectrum1HChemical shifts, Spectrum1Hbenzene-d624.84
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °CBands, SpectrumIntensity of IR bands, Bands, SpectrumATR (attenuated total reflectance), BandsBands, SpectrumchloroformATR (attenuated total reflectance), Bands, Spectrumdiethyl ether25
Route of Synthesis (ROS)
Route of Synthesis (ROS) of Methylacetate CAS 79-20-9
ConditionsYieldWith n-butyllithium; N,N-diisopropylamine In tetrahydrofuran at -78℃; for 1h; Aldol Condensation; Inert atmosphere;Experimental ProcedureGeneral procedure: Under a N2 atmosphere, anhyd i-Pr2NH (870 L, 6.21 mmol) was dissolvedin freshly distilled anhyd THF at 0 °C. The solution was stirredfor 10-15 min and then n-BuLi (3.9 mL, 6.21 mmol) was added dropwise.The mixture was stirred for 15 min at 0 °C and then cooled to-78 °C. This was followed by the dropwise addition of a solution ofmethyl acetate (200 mg, 215 L, 2.7 mmol) in anhyd THF and then themixture was stirred for another 20 min. The freshly distilled aldehyde(3.24 mmol of isobutyraldehyde, 4.05 mmol of acrolein, and 2.7 mmolof benzaldehyde) was then added dropwise. The reaction was monitoredby TLC. At the end of the reaction, sat. aq NH4Cl (20 mL) wasadded and extracted with EtOAc (3 × 15 mL). The combined organiclayers were washed with brine (15 mL), dried (MgSO4) and evaporatedto dryness92%With N-ethyl-N,N-diisopropylamine; magnesium(II) iodide In dichloromethane at 20℃; for 0.5h;60%
Safety and Hazards
Pictogram(s)SignalDangerGHS Hazard StatementsH225: Highly Flammable liquid and vapor H319: Causes serious eye irritation H336: May cause drowsiness or dizziness Precautionary Statement CodesP210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
No data available
DruglikenessLipinski rules componentMolecular Weight74.0794logP0.241HBA2HBD0Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)26.3Rotatable Bond (RotB)1Matching Veber Rules2
Quantitative Results1 of 386Comment (Pharmacological Data)Bioactivities presentReferenceVapor phase carbonylation process using group 4 metal promoted iridium catalyst2 of 386 Comment (Pharmacological Data)Bioactivities presentReferenceOXIME AND AMINE SUBSTITUTED AZABICYCLO AND AZOCYCLO MUSCARINIC AGONISTS AND METHODS OF TREATMENT3 of 386Comment (Pharmacological Data)Bioactivities presentReferenceOptically pure 4-aryl-2-hydroxytetronic acids4 of 386Comment (Pharmacological Data)Bioactivities presentReferenceNitrogen containing heterobicycles as factor Xa inhibitors5 of 386Comment (Pharmacological Data)Bioactivities presentReferenceThe synthesis and antifungal evaluation of certain acetylenic compounds.6 of 386Comment (Pharmacological Data)Bioactivities presentReferenceQUINOLINE DERIVATIVES AS PHOSPHODIESTERASE INHIBITORS7 of 386Comment (Pharmacological Data)Bioactivities presentReferenceTricyclic delta-opioid modulators
Toxicity/Safety PharmacologyQuantitative Results
pXParameterValue (qual)Value (quant)UnitEffect1inhibition rate12.5%1inhibition rateNot active1inhibition rateNot active1inhibition rate10%1inhibition rateNot active1inhibition rateNot active1CC50 (cytotoxic concentration)>1060μMCytotoxic1CC90>1060μMCytotoxic
Use Pattern3-Aminopyridine CAS#: 462-08-8 is an intermediate in pesticides and dyes; pesticide raw materials; analytical reagents.
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