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2-Piperidinone
CAS: 675-20-7 | C5H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
675-20-7
Molecular Formula:
C5H9NO
Molecular Mass:
99.13 g/mol
Names and Synonyms:
2-Piperidinone
2-Piperidinone
2-Piperidone
δ-Valerolactam
α-Piperidone
Pentanoic acid, 5-amino-, lactam
Valerolactim
5-Pentanolactam
NSC 18894
NSC 2305
2-Oxopiperidine
5-Aminopentanoic acid lactam
Identifiers:
SMILES:
OC1=NCCCC1
InChI:
InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
Key Properties
Boiling Point
256 °C
CAS Common Chemistry
Melting Point
39.5 °C
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 | 99.13 g/mol | CAS Common Chemistry |
| 99.13300000000001 g/mol | RDKit | |
| 99.068413908 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 | RDKit |
