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Molecule
N-Ethyl-2-Pyrrolidone
CAS: 2687-91-4 · C6H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2687-91-4
- Molecular Formula
- C6H11NO
- Molecular Mass
- 113.16 g/mol
Identifiers
CAS Registry Number
2687-91-4
SMILES
CCN1CCCC1=O
InChI Key
ZFPGARUNNKGOBB-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3
Names and Synonyms
- N-Ethyl-2-Pyrrolidone Synonym
- 2-Pyrrolidinone, 1-ethyl- Synonym
- 1-Ethyl-2-pyrrolidinone Synonym
- 1-Ethyl-2-pyrrolidone Synonym
- N-Ethyl-2-pyrrolidone Synonym
- N-Ethylpyrrolidone Synonym
- N-Ethyl-2-pyrrolidinone Synonym
- N-Ethylpyrrolidinone Synonym
- N-Ethyl-α-pyrrolidinone Synonym
- 1-Ethylazacyclopentan-2-one Synonym
- N-Ethylbutyrolactam Synonym
- N-Ethyl-γ-butyrolactam Synonym
- NEP Synonym
- NEP 100 Synonym
- E 0358 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.16 g/mol | CAS Common Chemistry |
| Boiling Point | 97 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1N(CC)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFPGARUNNKGOBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87.5-88.5 °C | CAS Common Chemistry |
| Name | N-Ethyl-2-pyrrolidone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 0.6287 | RDKit |
| Molar Refractivity | 31.487999999999985 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 113.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 113.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO.
