Methylacetate CAS#: 79-20-9; ChemWhat Code: 1004303
Identification
| Product Name | Methylacetate |
| IUPAC Name | methyl acetate |
| Molecular Structure |  |
| CAS Registry Number | 79-20-9 |
| EINECS Number | 201-185-2 |
| MDL Number | MFCD00008711 |
| Beilstein Registry Number | 1736662 |
| Synonyms | METHYL ACETATE 79-20-9 Methyl ethanoate Tereton Acetic acid, methyl ester Devoton Acetic acid methyl ester Methylacetat Acetate de methyle Methylacetaat Methyl acetic ester Octan metylu Metile (acetato di) Methyle (acetate de) Methylester kiseliny octove Ethyl ester of monoacetic acid HSDB 95 Methylacetat [German] FEMA No. 2676 CH3COOCH3 MeOAc Methyl ester of acetic acid NSC 405071 METHYL-ACETATE ACETIC ACID,METHYL ESTER DTXSID4021767 CHEBI:77700 W684QT396F NSC-405071 Methylacetat (german) NCGC00090940-01 Acetic acid-methyl ester DTXCID101767 Methylacetaat [Dutch] Octan metylu [Polish] FEMA Number 2676 Methyl acetate (natural) CAS-79-20-9 Methyl Acetate; Acetic acid methyl ester Acetate de methyle [French] CCRIS 5846 Methyle (acetate de) [French] Metile (acetato di) [Italian] Methylester kiseliny octove [Czech] EINECS 201-185-2 UN1231 Metile METHYL ACETATE, 97% UNII-W684QT396F AcOMe 1-Methyl acetate CH3COOMe Methyl acetate [UN1231] [Flammable liquid] CH3CO2CH3 EC 201-185-2 METHYL ACETATE [MI] METHYL ACETATE [FCC] WLN: 1VO1 CHEMBL14079 METHYL ACETATE [FHFI] METHYL ACETATE [HSDB] METHYL ACETATE [INCI] Methyl acetate, >=98%, FG METHYL ACETATE [USP-RS] FEMA 2676 Methyl acetate, analytical standard Methyl acetate, anhydrous, 99.5% Methyl acetate, natural, 98%, FG Tox21_113243 Tox21_200057 Methyl acetate, reagent grade, 95% MFCD00008711 NSC405071 STL281977 AKOS000120042 Methyl acetate, ReagentPlus(R), 99% UN 1231 Methyl acetate, for HPLC, >=99.8% NCGC00090940-02 NCGC00257611-01 FT-0621748 S0300 EN300-15476 Methyl acetate, SAJ first grade, >=99.0% C17530 Methyl acetate [UN1231] [Flammable liquid] Methyl acetate, JIS special grade, >=99.5% InChI=1/C3H6O2/c1-3(4)5-2/h1-2H A839618 Q414189 J-522583 Acetic acid-methyl ester 1000 microg/mL in Methanol Methyl acetate, United States Pharmacopeia (USP) Reference Standard |
| Molecular Formula | C3H6O2 |
| Molecular Weight | 74.08 |
| InChI | InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 |
| InChI Key | KXKVLQRXCPHEJC-UHFFFAOYSA-N |
| Isomeric SMILES | CC(=O)OC |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2023/49476 | CATALYTIC METHODS FOR CARBONYLATION OF ESTERS | 2023 |
| CN116041156 | Synthesis method of 5-(2, 4, 6-trimethylphenyl)-2-propionyl-3-hydroxy-2-cyclohexene-1-ketone | 2023 |
| US2022/81384 | DIRECT CONVERSION OF ESTERS TO CARBOXYLATES | 2022 |
| US2022/380279 | HYDROGENATION OF ESTERS TO ALCOHOLS IN THE PRESENCE OF A RU-PNN COMPLEX | 2022 |
| CN113861058 | Triamidotoluene nucleating agent, and preparation method and use method thereof | 2021 |
Physical Data
| Appearance | Transparent liquid,no visible impurities |
| Methanol | ≤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, °C | Pressure (Boiling Point), Torr |
| 57 | |
| 56.6 | 751.35 |
| 57 | |
| 56.5 – 57 | |
| 56.25 |
| Density, g·cm-3 | Measurement Temperature, °C |
| 44.99 | |
| 39.99 | |
| 34.99 | |
| 29.99 | |
| 24.99 | |
| 0.90036 | 44.99 |
| 0.90718 | 39.99 |
| Description (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Desorption | nano silica supported 38.3 wt % copper | |
| Sorption table | 20 | poly(phenylene isophthalamide) membrane |
| Sorption table | 20 | poly(phenylene isophthalamide) membrane containing 1 wt % detonation nanodiamond |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C |
| Chemical shifts | 1H | chloroform-d1 | 24.84 |
| Chemical shifts | 13C | chloroform-d1 | 24.84 |
| Chemical shifts, Spectrum | 1H | ||
| Chemical shifts, Spectrum | 1H | benzene-d6 | 24.84 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands, Spectrum | ||
| Intensity of IR bands, Bands, Spectrum | ||
| ATR (attenuated total reflectance), Bands | ||
| Bands, Spectrum | chloroform | |
| ATR (attenuated total reflectance), Bands, Spectrum | diethyl ether | 25 |
Route of Synthesis (ROS)
Route of Synthesis (ROS) of Methylacetate CAS 79-20-9
| Conditions | Yield |
| With n-butyllithium; N,N-diisopropylamine In tetrahydrofuran at -78℃; for 1h; Aldol Condensation; Inert atmosphere; Experimental Procedure General 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 dryness | 92% |
| With N-ethyl-N,N-diisopropylamine; magnesium(II) iodide In dichloromethane at 20℃; for 0.5h; | 60% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Danger |
| GHS Hazard Statements | H225: Highly Flammable liquid and vapor [Danger Flammable liquids] H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] |
| Precautionary Statement Codes | P210, 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
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 74.0794 |
| logP | 0.241 |
| HBA | 2 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 26.3 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Quantitative Results | ||
| 1 of 386 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Vapor phase carbonylation process using group 4 metal promoted iridium catalyst | |
| 2 of 386 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | OXIME AND AMINE SUBSTITUTED AZABICYCLO AND AZOCYCLO MUSCARINIC AGONISTS AND METHODS OF TREATMENT | |
| 3 of 386 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Optically pure 4-aryl-2-hydroxytetronic acids | |
| 4 of 386 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Nitrogen containing heterobicycles as factor Xa inhibitors | |
| 5 of 386 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | The synthesis and antifungal evaluation of certain acetylenic compounds. | |
| 6 of 386 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | QUINOLINE DERIVATIVES AS PHOSPHODIESTERASE INHIBITORS | |
| 7 of 386 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Tricyclic delta-opioid modulators |
| Toxicity/Safety Pharmacology |
| Quantitative Results |
| pX | Parameter | Value (qual) | Value (quant) | Unit | Effect |
| 1 | inhibition rate | 12.5 | % | ||
| 1 | inhibition rate | Not active | |||
| 1 | inhibition rate | Not active | |||
| 1 | inhibition rate | 10 | % | ||
| 1 | inhibition rate | Not active | |||
| 1 | inhibition rate | Not active | |||
| 1 | CC50 (cytotoxic concentration) | > | 1060 | μM | Cytotoxic |
| 1 | CC90 | > | 1060 | μM | Cytotoxic |
| Use Pattern |
| 3-Aminopyridine CAS#: 462-08-8 is an intermediate in pesticides and dyes; pesticide raw materials; analytical reagents. |
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