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Ethyl acetate

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Ethyl acetate

EINECS 205-500-4
CAS No. 141-78-6 Density 0.898 g/cm3
Solubility 8.3 g/100 mL (20 °C) in water, miscible with ethanol, acetone, diethyl ether, benzene Melting Point -83.6 °C, 190 K, -118 °F
Formula C4H8O2 Boiling Point 77.1 °C, 350 K, 171 °F
Molecular Weight 88.11 Flash Point -4 °C
Transport Information UN 1173 3/PG 2 Appearance colorless liquid
Safety 16-26-33 Risk Codes 11-36-66-67
Molecular Structure Molecular Structure of 141-78-6 (Ethyl acetate) Hazard Symbols FlammableF,IrritantXi
Synonyms

Ethyl ethanoate;Ethyl ester;Acetic ester;Ester of ethanol;AI3-00404;Acetate d'ethyle;Acetic acid, ethyl ester;Acetidin;Acetoxyethane;Aethylacetat;

 

Ethyl acetate Specification

Ethyl acetate, with the CAS registry number 141-78-6, is a clear colorless liquid with a fruity odor. Its EINECS registry number is 205-500-4. This chemical is soluble in water which is an organic compound with the formula CH3COOCH2CH3. Ethyl acetate is stable under normal temperature conditions and recommended use. In addition, it is a flammable liquid with a flash point lower than 37.8°C (100°F). The substance may be toxic to blood, kidneys, liver, central nervous system (CNS). Ethyl acetate should be stored in a segregated and approved area, and should keep its container in a cool, well-ventilated area, which should be tightly closed and sealed until ready for use.

Physical properties about Ethyl acetate are:
(1)ACD/LogP: 0.785; (2)ACD/LogD (pH 5.5): 0.79; (3)ACD/LogD (pH 7.4): 0.79; (4)ACD/BCF (pH 5.5): 2.33; (5)ACD/BCF (pH 7.4): 2.33; (6)ACD/KOC (pH 5.5): 63.70; (7)ACD/KOC (pH 7.4): 63.70; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.373; (11)Molar Refractivity: 22.355 cm3; (12)Molar Volume: 98.045 cm3; (13)Polarizability: 8.862 10-24cm3; (14)Surface Tension: 23.568000793457 dyne/cm; (15)Density: 0.899 g/cm3; (16)Flash Point: -3.333 °C; (17)Enthalpy of Vaporization: 31.94 kJ/mol; (18)Boiling Point: 73.935 °C at 760 mmHg; (19)Vapour Pressure: 111.716003417969 mmHg at 25°C

Production of Ethyl acetate:
In industry, Ethyl acetate is synthesized mainly by ethanol and acetic acid via the classic Fischer esterification reaction. This reaction occurs at room temperature with the yield about 65%, that will more quickly by acid catalysis.
CH3CH2OH + CH3COOH → CH3COOCH2CH3 + H2O
Additionally, Ethyl acetate is also prepared industrially by combining two equivalents of acetaldehyde in the presence of an alkoxide catalyst using the Tishchenko reaction. The yield is about 95%-96%. This method is less cost than others.
2 CH3CHO [Al(OR)3] → CH3COOCH2CH3
What's more, it can also be produced by ethylic acid and ethene via the esterification reaction. The reaction equation is as the following:
CH3COOH + C2H4 → CH3COOC2H5

Uses of Ethyl acetate:
 Ethyl acetate is the ester of ethanol and acetic acid. Because of its low cost, low toxicity, and agreeable odor, it is used as a solvent and diluent. Ethyl acetate is also used in glues or nail polish removers. Since it is prone to hydrolysis and transesterification, Ethyl acetate is rarely selected as a reaction solvent. In the laboratory, mixtures that contains ethyl acetate are used in column chromatography and extractions.Ethyl acetate is the most common ester in wine. The aroma of ethyl acetate is most vivid in younger wines and contributes towards the general perception of "fruitiness" in the wine. Ethyl acetate is an effective asphyxiant for use in insect collecting and study. Because it is not hygroscopic, Ethyl acetate also keeps the insect soft enough to allow proper mounting suitable for a collection. It is also used in paints as an activator or hardener.

Safety information of Ethyl acetate:
When you are using Ethyl acetate, you should be very cautious. This chemical is irritating to eyes which is also highly flammable. Repeated exposure may cause skin dryness or cracking. Its vapour may cause drowsiness and dizziness. It should be kept away from sources of ignition - no smoking. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. Whenever you need, you can take precautionary measures against static discharges.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C
(2)InChI: InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
(3)InChIKey: XEKOWRVHYACXOJ-UHFFFAOYSA-N

The toxicity data of Ethyl acetate is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LCLo inhalation 61gm/m3 (61000mg/m3)   "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 1, Pg. 336, 1955.
cat LD50 subcutaneous 3gm/kg (3000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: NAUSEA OR VOMITING

BLOOD: OTHER CHANGES
Archiv fuer Gewerbepathologie und Gewerbehygiene. Vol. 5, Pg. 1, 1933.
guinea pig LD50 oral 5500mg/kg (5500mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

BEHAVIORAL: COMA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 48(4), Pg. 66, 1983.
guinea pig LD50 subcutaneous 3gm/kg (3000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Archiv fuer Gewerbepathologie und Gewerbehygiene. Vol. 5, Pg. 1, 1933.
human TCLo inhalation 400ppm (400ppm) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Journal of Industrial Hygiene and Toxicology. Vol. 25, Pg. 282, 1943.
mouse LC50 inhalation 45gm/m3/2H (45000mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 65, 1982.
mouse LD50 intraperitoneal 709mg/kg (709mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 5, 1961.
mouse LD50 oral 4100mg/kg (4100mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

BEHAVIORAL: COMA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 48(4), Pg. 66, 1983.
rabbit LD50 oral 4935mg/kg (4935mg/kg)   Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
rabbit LD50 skin > 20mL/kg (20mL/kg)   Union Carbide Data Sheet. Vol. 10/4/1968,
rat LC50 inhalation 200gm/m3 (200000mg/m3) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA
Science Reports of the Research Institutes, Tohoku University, Series C: Medicine. Vol. 36(1-4), Pg. 10, 1989.
rat LD50 oral 5620mg/kg (5620mg/kg)   Yakkyoku. Pharmacy. Vol. 32, Pg. 1241, 1981.
rat LDLo subcutaneous 5gm/kg (5000mg/kg)   Bolletino della Societe Italiana di Biologia Sperimentale. Vol. 18, Pg. 45, 1943.

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