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1-Acetyl-2-Pyrrolidone
CAS: 932-17-2 | C6H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
932-17-2
Molecular Formula:
C6H9NO2
Molecular Weight:
127.143 g/mol
Names and Synonyms:
1-Acetyl-2-Pyrrolidone
2-Pyrrolidinone, 1-acetyl-
1-Acetyl-2-pyrrolidinone
1-Acetylpyrrolidone
N-Acetylpyrrolidinone
N-Acetylpyrrolidone
N-Acetyl-2-pyrrolidinone
N-Acetyl-α-pyrrolidone
N-Acetyl-2-pyrrolidone
N-Acetyl-α-pyrrolidinone
1-Acetyl-2-pyrrolidone
N-Acetylbutyrolactam
NSC 50334
Identifiers:
SMILES:
CC(=O)N1CCCC1=O
InChI:
InChI=1S/C6H9NO2/c1-5(8)7-4-2-3-6(7)9/h2-4H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.143 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.38 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.1553 | RDKit |
| molecular_mass | 127.14 g/mol | Legacy Database |
| cas-boiling-point | 118 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C(N1C(=O)CCC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO2/c1-5(8)7-4-2-3-6(7)9/h2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YLHUPYSUKYAIBW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Acetyl-2-pyrrolidone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.62799999999999 | RDKit |
