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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 Mass:
127.14 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
Key Properties
Boiling Point
118 °C @ Press: 20 Torr
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 | 127.14 g/mol | CAS Common Chemistry |
| 127.143 g/mol | RDKit | |
| 127.063328528 g/mol | RDKit | |
| Boiling Point | 118 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(N1C(=O)CCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO2/c1-5(8)7-4-2-3-6(7)9/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YLHUPYSUKYAIBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Acetyl-2-pyrrolidone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 0.1553 | RDKit |
| Molar Refractivity | 31.62799999999999 | RDKit |
