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1-Ethyl-4-Piperidinone
CAS: 3612-18-8 | C7H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3612-18-8
Molecular Formula:
C7H13NO
Molecular Mass:
127.19 g/mol
Names and Synonyms:
1-Ethyl-4-Piperidinone
4-Piperidinone, 1-ethyl-
4-Piperidone, 1-ethyl-
1-Ethyl-4-piperidinone
1-Ethyl-4-piperidone
N-Ethyl-4-piperidone
1-Ethyl-4-oxopiperidine
1-Ethylpiperidine-4-one
Identifiers:
SMILES:
CCN1CCC(=O)CC1
InChI:
InChI=1S/C7H13NO/c1-2-8-5-3-7(9)4-6-8/h2-6H2,1H3
Key Properties
Boiling Point
46-48 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
45-47 °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 | 127.19 g/mol | CAS Common Chemistry |
| 127.187 g/mol | RDKit | |
| 127.099714036 g/mol | RDKit | |
| Boiling Point | 46-48 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1CCN(CC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO/c1-2-8-5-3-7(9)4-6-8/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDVKAMAALQXGLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-47 °C | CAS Common Chemistry |
| Name | 1-Ethyl-4-piperidinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 0.6711999999999999 | RDKit |
| Molar Refractivity | 36.355 | RDKit |
