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Molecule
1-(Ethoxycarbonyl)-4-Piperidone
CAS: 29976-53-2 · C8H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29976-53-2
- Molecular Formula
- C8H13NO3
- Molecular Mass
- 171.20 g/mol
Identifiers
CAS Registry Number
29976-53-2
SMILES
CCOC(=O)N1CCC(=O)CC1
InChI Key
LUBGFMZTGFXIIN-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3
Names and Synonyms
- 1-(Ethoxycarbonyl)-4-Piperidone Synonym
- 1-Piperidinecarboxylic acid, 4-oxo-, ethyl ester Synonym
- Ethyl 4-oxo-1-piperidinecarboxylate Synonym
- 1-Carbethoxy-4-piperidone Synonym
- 1-Ethoxycarbonyl-4-oxopiperidine Synonym
- 1-(Ethoxycarbonyl)-4-piperidone Synonym
- 4-Oxo-1-piperidinecarboxylic acid ethyl ester Synonym
- 1-Ethoxycarbonyl-4-piperidinone Synonym
- N-Ethoxycarbonyl-4-piperidinone Synonym
- N-(Ethoxycarbonyl)-4-piperidone Synonym
- 1-(Carboethoxy)-4-piperidone Synonym
- NSC 139022 Synonym
- N-Carboethoxy-4-piperidone Synonym
- 1-(Carboethoxy)-4-piperidinone Synonym
- N-Carbethoxy-4-piperidone Synonym
- N-Carbethoxy-4-piperidinone Synonym
- 1-Carbethoxypiperidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.20 g/mol | CAS Common Chemistry |
| 171.19599999999997 g/mol | RDKit | |
| 171.196 g/mol | RDKit | |
| 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 |
| 46.38 Ų | chempirical lib | |
| LogP | 0.8078 | RDKit |
| Molar Refractivity | 42.83600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 171.089543276 g/mol | RDKit |
| Boiling Point | 93-94 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 171.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO3.
