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4-Piperidinone
CAS: 41661-47-6 | C5H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41661-47-6
Molecular Formula:
C5H9NO
Molecular Mass:
99.13 g/mol
Names and Synonyms:
4-Piperidinone
4-Piperidinone
4-Piperidone
γ-Piperidinone
γ-Piperidone
4-Oxopiperidine
Piperidine-4-one
Identifiers:
SMILES:
O=C1CCNCC1
InChI:
InChI=1S/C5H9NO/c7-5-1-3-6-4-2-5/h6H,1-4H2
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 |
| 99.133 g/mol | RDKit | |
| 99.068413908 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Piperidinone | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO/c7-5-1-3-6-4-2-5/h6H,1-4H2 | CAS Common Chemistry |
| Canonical SMILES | O=C1CCNCC1 | CAS Common Chemistry |
| InChI Key | InChIKey=VRJHQPZVIGNGMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Piperidinone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | -0.061100000000000154 | RDKit |
| Molar Refractivity | 27.11069999999999 | RDKit |
