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Molecule
1-Acetyl-2-Pyrrolidone
CAS: 932-17-2 · C6H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 932-17-2
- Molecular Formula
- C6H9NO2
- Molecular Mass
- 127.14 g/mol
Identifiers
CAS Registry Number
932-17-2
SMILES
CC(=O)N1CCCC1=O
InChI Key
YLHUPYSUKYAIBW-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO2/c1-5(8)7-4-2-3-6(7)9/h2-4H2,1H3
Names and Synonyms
- 1-Acetyl-2-Pyrrolidone Synonym
- 2-Pyrrolidinone, 1-acetyl- Synonym
- 1-Acetyl-2-pyrrolidinone Synonym
- 1-Acetylpyrrolidone Synonym
- N-Acetylpyrrolidinone Synonym
- N-Acetylpyrrolidone Synonym
- N-Acetyl-2-pyrrolidinone Synonym
- N-Acetyl-α-pyrrolidone Synonym
- N-Acetyl-2-pyrrolidone Synonym
- N-Acetyl-α-pyrrolidinone Synonym
- 1-Acetyl-2-pyrrolidone Synonym
- N-Acetylbutyrolactam Synonym
- NSC 50334 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.14 g/mol | CAS Common Chemistry |
| 127.143 g/mol | RDKit | |
| 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 0.1553 | RDKit |
| Molar Refractivity | 31.62799999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 127.063328528 g/mol | RDKit |
| Boiling Point | 118 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 127.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO2.
