1-Ethyl-2-pyrrolidinone(NEP) - ≥99% , CAS No.2687-91-4

CAS: 2687-91-4 Cat. No.: E101635 Molecular Weight: 113.16 Beilstein Registry Number: 107971 EC Number: 220-250-6

GRADE & PURITY ≥99%

Synonyms

W-107143 | NCGC00160611-02 | 2-pyrrolidinone, 1-ethyl-;1-ethylpyrrolidin-2-one;2-pyrrolidinone, 1-ethyl- 1-ethylpyrrolidin-2-one | N-Ethylpyrrolidone | Pyrrolidinone, 1-ethyl- | Tox21_111935 | UNII-H0229SX1CW | 1-Ethyl-2-pyrrolidone, 98% | 2-Pyrrolidinone

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

W-107143 | NCGC00160611-02 | 2-pyrrolidinone, 1-ethyl-;1-ethylpyrrolidin-2-one;2-pyrrolidinone, 1-ethyl- 1-ethylpyrrolidin-2-one | N-Ethylpyrrolidone | Pyrrolidinone, 1-ethyl- | Tox21_111935 | UNII-H0229SX1CW | 1-Ethyl-2-pyrrolidone, 98% | 2-Pyrrolidinone

Specifications & Purity

≥99%

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488182400
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182400
• Canonical Smiles: CCN1CCCC1=O
• IUPAC Name: 1-ethylpyrrolidin-2-one
• InChIKey: ZFPGARUNNKGOBB-UHFFFAOYSA-N
• INCHI: 1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3
• Isomeric SMILES: CCN1CCCC1=O
• WGK Germany: 1
• RTECS: UY5769250
• Molecular Weight: 113.16
• Beilstein: 107971
• Reaxy-Rn: 107971
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107971&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass N-alkylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: N-alkylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpyrrolidines
• Alternative Parents: Pyrrolidine-2-ones Tertiary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.465
• Flash Point(°F): 194 °F
• Flash Point(°C): 76 °C
• Boil Point(°C): 97°C
• Molecular Weight: 113.160 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 113.084 Da
• Monoisotopic Mass: 113.084 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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2. Xiaoran Sun, Xin Yang, Xin Wang, Tian Hou, Hongwang Chen, Jianbo Liu, Zhipeng Fu, Wenjing Yu, Wenfeng Zhang, Zhu Ma, Yuelong Huang, Xu Liu, Meng Zhang.  (2023)  The effect of pyrrolidone-based ligands in gas-quenching fabrication of FA0.9Cs0.1PbI3 perovskite films and solar cells.  JOURNAL OF ALLOYS AND COMPOUNDS,      [PMID:] [10.1016/j.jallcom.2023.170670]

3. Bernard Baffour Asare Bediako, Qingli Qian, Jingjing Zhang, Ying Wang, Xiaojun Shen, Jinbiao Shi, Meng Cui, Guanying Yang, Zhen Wang, Shengrui Tong, Buxing Han.  (2019)  Ru-Catalyzed methanol homologation with CO2 and H2 in an ionic liquid.  GREEN CHEMISTRY,  21  (15): (4152-4158).  [PMID:] [10.1039/C9GC01185D]

4. Ying Wang, Jingjing Zhang, Qingli Qian, Bernard Baffour Asare Bediako, Meng Cui, Guanying Yang, Jiang Yan, Buxing Han.  (2019)  Efficient synthesis of ethanol by methanol homologation using CO2 at lower temperature.  GREEN CHEMISTRY,  21  (3): (589-596).  [PMID:] [10.1039/C8GC03320J]

5. Fei Li, Xiaoqian Yao, Rong Ding, Yinan Bao, Qing Zhou, Dongxia Yan, Yi Li, Junli Xu, Jiayu Xin, Xingmei Lu.  (2024)  Directional glycolysis of waste PET using deep eutectic solvents for preparation of aromatic-based polyurethane elastomers.  GREEN CHEMISTRY,      [PMID:] [10.1039/D4GC00292J]

6. Lei Zhu, Changyou Zhang, Qiwang Shao, Mengxuan Qin, Qing Li, Chao Peng, Chunchen Yuan, Donghong Wang, Chunyi Zhi.  (2025)  Unraveling the Diversity of the Storage Mechanism in Carbonyl Materials toward Different Metal Ions.  ACS Applied Materials & Interfaces,      [PMID:40233083] [10.1021/acsami.4c22165]

7. Shi Li, Xiao Wang, Liang Du, Yian Li, Zuwu Tang, Jiwen Hu, Wei Zhang.  (2025)  Supramolecular hydrogel membranes reinforced with aramid nanofibers via the dynamic cross-linking and hydrogen bonding network.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.171116]