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N-Ethyl-2-Pyrrolidone
CAS: 2687-91-4 | C6H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2687-91-4
Molecular Formula:
C6H11NO
Molecular Mass:
113.16 g/mol
Names and Synonyms:
N-Ethyl-2-Pyrrolidone
2-Pyrrolidinone, 1-ethyl-
1-Ethyl-2-pyrrolidinone
1-Ethyl-2-pyrrolidone
N-Ethyl-2-pyrrolidone
N-Ethylpyrrolidone
N-Ethyl-2-pyrrolidinone
N-Ethylpyrrolidinone
N-Ethyl-α-pyrrolidinone
1-Ethylazacyclopentan-2-one
N-Ethylbutyrolactam
N-Ethyl-γ-butyrolactam
NEP
NEP 100
E 0358
Identifiers:
SMILES:
CCN1CCCC1=O
InChI:
InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3
Key Properties
Boiling Point
97 °C
CAS Common Chemistry
Melting Point
87.5-88.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.16 g/mol | CAS Common Chemistry |
| 113.084063972 g/mol | RDKit | |
| 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 |
| LogP | 0.6287 | RDKit |
| Molar Refractivity | 31.487999999999985 | RDKit |
