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4-Piperidone Hydrochloride
CAS: 41979-39-9 | C5H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41979-39-9
Molecular Formula:
C5H10ClNO
Molecular Mass:
135.59 g/mol
Names and Synonyms:
4-Piperidone Hydrochloride
4-Piperidinone, hydrochloride (1:1)
4-Piperidinone, hydrochloride
4-Piperidone hydrochloride
4-Oxopiperidine hydrochloride
Identifiers:
SMILES:
Cl.O=C1CCNCC1
InChI:
InChI=1S/C5H9NO.ClH/c7-5-1-3-6-4-2-5;/h6H,1-4H2;1H
Key Properties
Melting Point
145.5-147 °C @ Solvent: Acetonitrile
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 135.59 g/mol | CAS Common Chemistry |
| 135.594 g/mol | RDKit | |
| 135.04509162 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO.ClH/c7-5-1-3-6-4-2-5;/h6H,1-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GJQNVZVOTKFLIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145.5-147 °C @ Solvent: Acetonitrile | CAS Common Chemistry |
| Name | 4-Piperidone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.36069999999999985 | RDKit |
| Molar Refractivity | 34.3587 | RDKit |
