Ethyl acetate CAS#: 141-78-6; ChemWhat Code: 104764
Identification
| Product Name | Ethyl acetate |
| IUPAC Name | ethyl acetate |
| Molecular Structure |  |
| CAS Registry Number | 141-78-6 |
| EINECS Number | 205-500-4 |
| MDL Number | MFCD00009171 |
| Beilstein Registry Number | 506104 |
| Synonyms | ETHYL ACETATE 141-78-6 Ethyl ethanoate Acetic acid ethyl ester Acetoxyethane Vinegar naphtha Acetic ether Ethyl acetic ester Acetic acid, ethyl ester Acetidin Ethylacetate Essigester EtOAc Acetic ester Aethylacetat Ethylacetat 1-acetoxyethane AcOEt RCRA waste number U112 Ethylacetaat Octan etylu FEMA No. 2414 Etile (acetato di) Ethylazetat Caswell No. 429 Ethyle (acetate d’) Acetate d’ethyle Acetato de etilo Ethyl acetate (natural) Ethylester kyseliny octove CHEBI:27750 Essigsaeureethylester acetic-acid-ethylester HSDB 83 NSC 70930 CCRIS 6036 acet-ethylester ethyl-acetate acet-eth-ester Ethyl ester of acetic acid EINECS 205-500-4 MFCD00009171 NSC-70930 CH3-CO-O-CH3 EPA Pesticide Chemical Code 044003 UNII-76845O8NMZ Ethyl acetate [NF] DTXSID1022001 Ethyl Acetate, HPLC AI3-00404 76845O8NMZ DTXCID602001 EC 205-500-4 ETHYL ACETATE (1-13C) ETHYL ACETATE (2-13C) NSC70930 Ethyl acetate (NF) NCGC00091766-01 E1504 ETHYL ACETATE (II) ETHYL ACETATE [II] Ethyl acetate, ACS reagent ETHYL ACETATE (MART.) ETHYL ACETATE [MART.] Ethyl acetate; Ethyl ethanoate Essigester [German] Ethylacetaat [Dutch] Aethylacetat [German] Octan etylu [Polish] ETHYL ACETATE (EP MONOGRAPH) ETHYL ACETATE [EP MONOGRAPH] acetic acid ethyl Acetate d’ethyle [French] Acetato de etilo [Spanish] Ethyl acetate, ACS reagent, >=99.5% CAS-141-78-6 Etile (acetato di) [Italian] Ethyle (acetate d’) [French] Ethylester kyseliny octove [Czech] UN1173 CH3COOC2H5 RCRA waste no. U112 ethylaceate ethylactate ethylacteate Etylacetate ehtyl acetate ethanol acetate ethly acetate ethyl acteate ethyl_acetate ehyl acetate ethl acetate ethy acetate ethyl aceate ethyl actate etyl acetate Acetyl ester 1-ethyl acetate 2~ethyl acetate acetic ethyl ester Etile(acetato di) Et-OAc Ethyle(acetate d’) Caswell No 429 acetic acid ethylester CH3CO2Et Ethyl acetate HPLC grade Ethyl acetate, for HPLC Ethyl acetate, 99.9% Ethyl acetate, ACS grade CH3CO2CH2CH3 Epitope ID:116868 ETHYL ACETATE [MI] Ethyl acetate, HPLC Grade CH3CO2C2H5 ETHYL ACETATE [FCC] ETHYL ACETATE [FHFI] ETHYL ACETATE [HSDB |
| Molecular Formula | C4H8O2 |
| Molecular Weight | 88.11 |
| InChI | InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 |
| InChI Key | XEKOWRVHYACXOJ-UHFFFAOYSA-N |
| Isomeric SMILES | CCOC(=O)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN116041156 | Synthesis method of 5-(2, 4, 6-trimethylphenyl)-2-propionyl-3-hydroxy-2-cyclohexene-1-ketone | 2023 |
| CN113024447 | Preparation method of 2, 2, 6, 6-tetramethylpiperidine nitroxide free radical-4-yl acetate | 2021 |
| CN113816836 | Enzymatic production method of (S)-1-(4-chlorphenyl)-1, 3-propylene glycol | 2021 |
| US2020/28214 | ELECTROLYTE SOLUTION, ELECTROCHEMICAL DEVICE, LITHIUM ION SECONDARY BATTERY AND MODULE | 2020 |
| CN111377826 | Green synthesis process of quinolone key intermediate | 2020 |
Physical Data
| Appearance | Transparent ilquid,no visible impurities |
| Ethanol | ≤0.10%(m/m) |
| Density(20°C) | 0.897-0.902(g/cm3) |
| Residue on evaporation | ≤0.001%(m/m) |
| Melting Point, °C | Solvent (Melting Point) |
| -83.6 | |
| -83.75 | |
| -155.5 | |
| ethanol | |
| methyl formate | |
| -83.58 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 77 | |
| 77.5 | |
| 77.05 | |
| 77.1 | 760.051 |
| Density, g·cm-3 | Measurement Temperature, °C |
| 0.86972 | 44.99 |
| 0.876 | 39.99 |
| 0.88841 | 29.99 |
| 0.89454 | 24.99 |
| 0.90718 | 34.99 |
| Description (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Sorption diagram | polyaniline/silica microsphere/graphene aerogel | |
| Adsorption | 129.84 | silica modified with octyl trichlorosilane |
| Sorption diagram | 170 | modified MCM-41 adsorbent |
| Adsorption | Dowex L-285 modified with 0.05 weight parts of uracil |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | ||
| NMR with shift reagents, Chemical shifts, Spectrum | 1H | chloroform-d1 | ||
| Chemical shifts, Spectrum | 13C | 150.9 | ||
| Chemical shifts | 13C | chloroform-d1 | ||
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 25 | 500 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Mid IR (MIR), Bands | nujol | |
| Bands | ||
| Bands | heptane | |
| Near IR spectrum | ||
| Spectrum | CCl4 | 25 |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Solvatochromism | ||||
| Absorption maxima | heptane | 212 | ||
| Absorption maxima | ||||
| Spectrum | ethanol | 200 – 370 nm |
Route of Synthesis (ROS)
Route of Synthesis (ROS) of Ethyl acetate CAS 141-78-6
| Conditions | Yield |
| With hydrazine hydrate at 85℃; for 0.00277778h; Experimental Procedure Ethyl acetate was injected into the microchannel reactor or pipeline reactor through a metering pump at a flow rate of 20 ml/min. 80% by mass of hydrazine hydrate was injected into the microchannel reactor or pipeline reactor through another metering pump at a flow rate of 25.5 ml/min. React at 85 ° C for 10 seconds, Flow out of the microchannel reactor or pipeline reactor, Collecting reaction materials, Falling film distillation, Collecting products, Yield 99%, The content is 99.8%. | 99% |
| With hydrazine hydrate | 98% |
| With hydrazine hydrate In ethanol; ethyl acetate for 4h; Reflux; Experimental Procedure A mixture of EtOAc (10 g, 113.5 mmol) and hydrazine hydrate (10 mL, 257.3 mmol,25.73 mol/L) in ethanol (15 mL) was refluxed for 4 hours. After the reaction was complete, themixture was cooled to rt and concentrated in vacuo to afford a white product 8-2 (8.2 g, 98%) as a solid. MS (ESI, pos.ion) m/z: 75[M+1]+. | 98% |
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
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 88.1063 |
| logP | 0.664 |
| HBA | 2 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 26.3 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Toxicity/Safety Pharmacology |
| Quantitative Results |
| Use Pattern |
| 3-Aminopyridine CAS#: 462-08-8 is an intermediate in pesticides and dyes; pesticide raw materials; analytical reagents. |
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