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Molecule
2-Piperidinone
CAS: 675-20-7 · C5H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 675-20-7
- Molecular Formula
- C5H9NO
- Molecular Mass
- 99.13 g/mol
Identifiers
CAS Registry Number
675-20-7
SMILES
OC1=NCCCC1
InChI Key
XUWHAWMETYGRKB-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
Names and Synonyms
- 2-Piperidinone Synonym
- 2-Piperidinone Synonym
- 2-Piperidone Synonym
- δ-Valerolactam Synonym
- α-Piperidone Synonym
- Pentanoic acid, 5-amino-, lactam Synonym
- Valerolactim Synonym
- 5-Pentanolactam Synonym
- NSC 18894 Synonym
- NSC 2305 Synonym
- 2-Oxopiperidine Synonym
- 5-Aminopentanoic acid lactam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.13 g/mol | CAS Common Chemistry |
| 99.13300000000001 g/mol | RDKit | |
| 99.133 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Piperidinone | CAS Common Chemistry |
| Boiling Point | 256 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1NCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=XUWHAWMETYGRKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39.5 °C | CAS Common Chemistry |
| Name | 2-Piperidone | CAS Common Chemistry |
| 2-Piperidinone | CAS Common Chemistry | |
| Heavy Atom Count | 7 | 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 | 1.1268 | RDKit |
| Molar Refractivity | 28.78179999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 99.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 99.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO.
