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2-Pyrrolidone
CAS: 616-45-5 | C4H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-45-5
Molecular Formula:
C4H7NO
Molecular Mass:
85.11 g/mol
Names and Synonyms:
2-Pyrrolidone
2-Pyrrolidinone
2-Pyrrolidone
γ-Butyrolactam
α-Pyrrolidone
γ-Aminobutyric lactam
α-Pyrrolidinone
Butyrolactam
Pyrrolidone
γ-Aminobutyrolactam
2-Oxopyrrolidine
2-Pyrol
4-Aminobutyric acid lactam
γ-Aminobutyric acid lactam
2-Tetrahydropyrrolone
Butanoic acid, 4-amino-, lactam
Azacyclopentan-2-one
NSC 4593
NSC 8413
Soluphor P
2-Oxo-4-butyrolactam
Kollisolv PYR
Pyrrolidin-2-one
Identifiers:
SMILES:
OC1=NCCC1
InChI:
InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
Key Properties
Boiling Point
76 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
25.0 °C
CAS Common Chemistry
Density
1.12 g/cm³
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 | 85.11 g/mol | CAS Common Chemistry |
| 85.10600000000001 g/mol | RDKit | |
| 85.052763844 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.116 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Pyrrolidone | CAS Common Chemistry |
| Boiling Point | 76 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1NCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=HNJBEVLQSNELDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25.0 °C | CAS Common Chemistry |
| Name | 2-Pyrrolidone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 0.7366999999999999 | RDKit |
| Molar Refractivity | 24.164799999999993 | RDKit |
