3D Mol Similar

N-Ethyl-2-pyrrolidone

: Iupac Name：1-ethylpyrrolidin-2-one; CAS No.: 2687-91-4; Molecular Weight：113.16; Modify Date.: 2022-11-29 09:49; Introduction:
N-Ethyl-2-pyrrolidone, with the chemical formula C6H11NO and CAS registry number 2687-91-4, is a compound known for its versatile properties and wide range of applications. This colorless liquid, also referred to as NEP, is characterized by its pyrrolidone ring and ethyl group attached to the nitrogen atom. It is commonly used as a solvent in various industries, including pharmaceuticals, agrochemicals, and electronics. N-Ethyl-2-pyrrolidone is also utilized as a reaction medium and a cleaning agent due to its high solvency power and low volatility. It has been studied for its potential as a drug delivery system and as a component in polymer formulations. N-Ethyl-2-pyrrolidone plays a crucial role in the synthesis of pharmaceuticals, dyes, and polymers, contributing to advancements in various fields of science and technology.
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1. Names and Identifiers

: 1.1 Name; N-Ethyl-2-pyrrolidone; 1.2 Synonyms; 1-ethyl-2-pyrrolidinon 1-Ethyl-2-pyrrolidinone 1-Ethyl-2-pyrrolidone 1-ethyl-pyrrolidin-2-one 1-ethylpyrrolidin-2-one 2-Pyrrolidinone, 1-ethyl- Agsol Ex 2 EINECS 220-250-6 ethyl-2-pyrrolidone ethyl-pyrrolidinone MFCD00003199 N-Efhyl-2-Pyrrolidone NEP N-Ethyl-2-azapentanone N-Ethyl-2-pyrrolidinone N-Ethyl-2-pyrrolidon N-Ethyl-a-pyrrolidone N-Ethylpyrrolidinone N-Ethylpyrrolidone N-Ethyl-Pyrrolidone; View all

1.3 CAS No.: 2687-91-4

1.4 CID: 17595

1.5 EINECS(EC#): 220-250-6

1.6 Molecular Formula: C6H11NO (isomer)

1.7 Inchi: InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3

1.8 InChIkey: ZFPGARUNNKGOBB-UHFFFAOYSA-N

1.9 Canonical Smiles: CCN1CCCC1=O

1.10 Isomers Smiles: CCN1CCCC1=O

2. Properties

2.1 Density: 0.992

2.1 Melting point: 87.5-88.5 °C

2.1 Boiling point: 97℃ (20 mmHg)

2.1 Refractive index: 1.465-1.467

2.1 Flash Point: 76℃

2.1 Precise Quality: 113.084061

2.1 PSA: 20.31000

2.1 logP: 0.56660

2.1 Appearance: Liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: clear liquid

2.4 Color/Form: Clear

2.5 PH: 8-9 (100g/l, H2O, 20℃)

2.6 pKa: -0.41±0.20(Predicted)

2.7 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.8 StorageTemp: Sealed in dry,Room Temperature

3. Safety and Handling

3.1 Symbol: GHS05, GHS08

3.1 Hazard Codes: Xn

3.1 Signal Word: Danger

3.1 Risk Statements: R22;R36

3.1 Safety Statements: S26;S36

3.1 Hazard Declaration: H318-H360D

3.1 Safety Profile: Moderately toxic by ingestion. An eye irritant. Combustible. When heated to decomposition it emits toxic fumes of NOx. N-Ethyl-2-pyrrolidoneSupplier

3.2 Caution Statement: P201-P280-P305 + P351 + P338 + P310-P308 + P313

3.2 WGK Germany: 1

3.2 RTECS: UY5769250

3.2 Report: Reported in EPA TSCA Inventory.

3.3 Safety: Moderately toxic by ingestion. An eye irritant. Combustible. When heated to decomposition it emits toxic fumes of NO_x.Potential
The Hazard Codes: ? Xn
The Risk Statements:
22:? Harmful if swallowed?
26:? Very Toxic by inhalation?
The Safety Statements:
26:? In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
36:? Wear suitable protective clothing?

3.4 Specification: ?1-Ethyl-2-pyrrolidinone , its cas register number is 2687-91-4. It also can be called N-Ethylpyrrolidinone ; NEP ; and N-Ethyl-2-pyrrolidone . It is hazardous, so the first aid measures and others should be known. Such as: When on the skin: first, should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly, get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While, it's inhaled: Remove from exposure and move to fresh air immediately. Then you have the ingesting of the product: Wash mouth out with water, and get medical aid immediately.
In addition, 1-Ethyl-2-pyrrolidinone (CAS NO.2687-91-4) could be stable under normal temperatures and pressures. It is not compatible with strong oxidizing agents, strong acids, strong bases, acid chlorides, and you must not take it with incompatible materials. And also prevent it to broken down into hazardous decomposition products:?Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen.; View all

3.5 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	1350mg/kg (1350mg/kg)	GASTROINTESTINAL: OTHER CHANGES LIVER: OTHER CHANGES KIDNEY, URETER, AND BLADDER: OTHER CHANGES	Food and Chemical Toxicology. Vol. 26, Pg. 475, 1988.
rat	LD50	subcutaneous	> 2gm/kg (2000mg/kg)	?	United States Patent Document. Vol. #4882359,

1-Ethyl-2-pyrrolidinone (CAS NO.2687-91-4) hasn't been listed as a carcinogen by NTP, IARC, ACGIH, or CA Prop 65. And the toxicological properties have not been fully investigated. You can see actual entry in RTECS for complete information.

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H360D
Precautionary statement(s)
Prevention	P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

6. Synthesis Route

2687-91-4Total: 30 Synthesis Route

88-12-0 220 Suppliers

2687-91-4 236 Suppliers

Literatures:
Paryzek, Zdzislaw; Koenig, Hanna; Tabaczka, Bartlomiej Synthesis, 2003 , # 13 p. 2023 - 2026
Yield: ~91%

616-45-5

2687-91-4 236 Suppliers

Literatures:
Stamatiou, George; Kolocouris, Antonios; Kolocouris, Nicolas; Fytas, George; Foscolos, George B; Neyts, Johan; De Clercq, Erik Bioorganic and Medicinal Chemistry Letters, 2001 , vol. 11, # 16 p. 2137 - 2142
Yield: ~%

6112-00-1

2687-91-4 236 Suppliers

Literatures:
Grohmann, Markus; Buck, Stefan; Schaeffler, Lutz; Maas, Gerhard Advanced Synthesis and Catalysis, 2006 , vol. 348, # 15 p. 2203 - 2211
Yield: ~77%

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7. Other Information

7.0 Chemical Properties: clear liquid

7.1 Safety Profile: Moderately toxic by ingestion. An eye irritant. Combustible. When heated to decomposition it emits toxic fumes of NOx.

7.2 BRN: 107971

7.3 Uses: 1-Ethyl-2-pyrrolidone was used to modify coir fiber (from Cocos nucifera) by photocuring.

7.4 Mesh Entry Terms: N-ethyl-2-pyrrolidone

7.5 Production: 1,000,000 - 10,000,000 lb

7.6 Manufacturing Info: Paint and coating manufacturing|2-Pyrrolidinone, 1-ethyl-: ACTIVE|SP - indicates a substance that is identified in a proposed Significant New Use Rule.

8. Computational chemical data

Molecular Weight: 113.16g/mol
Molecular Formula: C₆H₁₁NO
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 113.084063974
Monoisotopic Mass: 113.084063974
Complexity: 101
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.3
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBiIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADBgAQCAAMAAAAIAAEQEAAAAAAAAAAAAAEIAAAAABAAgAAEAAAABgCAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. Question & Answer

What are the applications of N-Ethyl-2-pyrrolidone? Aug 01 2023
Background and Overview N-Ethyl-2-pyrrolidone (NEP) is a colorless and transparent liquid with a boiling point of 203.6℃, a relative density of 0.994g/cm3, a refractive index of 1.4665 (22℃). It is ..

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1-ethyl-2-pyrrolidinone cas no. 2687-91-4?

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Time: 2024/11/15

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