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1-(Ethoxycarbonyl)-4-Piperidone
CAS: 29976-53-2 | C8H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29976-53-2
Molecular Formula:
C8H13NO3
Molecular Mass:
171.20 g/mol
Names and Synonyms:
1-(Ethoxycarbonyl)-4-Piperidone
1-Piperidinecarboxylic acid, 4-oxo-, ethyl ester
Ethyl 4-oxo-1-piperidinecarboxylate
1-Carbethoxy-4-piperidone
1-Ethoxycarbonyl-4-oxopiperidine
1-(Ethoxycarbonyl)-4-piperidone
4-Oxo-1-piperidinecarboxylic acid ethyl ester
1-Ethoxycarbonyl-4-piperidinone
N-Ethoxycarbonyl-4-piperidinone
N-(Ethoxycarbonyl)-4-piperidone
1-(Carboethoxy)-4-piperidone
NSC 139022
N-Carboethoxy-4-piperidone
1-(Carboethoxy)-4-piperidinone
N-Carbethoxy-4-piperidone
N-Carbethoxy-4-piperidinone
1-Carbethoxypiperidin-4-one
Identifiers:
SMILES:
CCOC(=O)N1CCC(=O)CC1
InChI:
InChI=1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3
Key Properties
Boiling Point
93-94 °C @ Press: 1 Torr
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 | 171.20 g/mol | CAS Common Chemistry |
| 171.19599999999997 g/mol | RDKit | |
| 171.089543276 g/mol | RDKit | |
| Boiling Point | 93-94 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)N1CCC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LUBGFMZTGFXIIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Ethoxycarbonyl)-4-piperidone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 0.8078 | RDKit |
| Molar Refractivity | 42.83600000000002 | RDKit |
