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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 Weight:
135.594 g/mol
Names and Synonyms:
4-Piperidone Hydrochloride
4-Oxopiperidine hydrochloride
4-Piperidone hydrochloride
4-Piperidinone, hydrochloride
4-Piperidinone, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.O=C1CCNCC1
InChI:
InChI=1S/C5H9NO.ClH/c7-5-1-3-6-4-2-5;/h6H,1-4H2;1H
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 |
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200 ppm
180
160
140
120
100
80
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40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 135.59 g/mol | Legacy Database |
cas-canonical-smile | Cl.O=C1CCNCC1 None | Legacy Database |
cas-inchi | InChI=1S/C5H9NO.ClH/c7-5-1-3-6-4-2-5;/h6H,1-4H2;1H None | Legacy Database |
cas-inchi-key | InChIKey=GJQNVZVOTKFLIU-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 145.5-147 °C @ Solvent: Acetonitrile None | Legacy Database |
cas-name | 4-Piperidone hydrochloride None | Legacy Database |
LogP | 0.36069999999999985 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 135.594 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 135.04509162 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 29.1 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 34.3587 | RDKit |