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Molecule
1-Methyl-4-Piperidone
CAS: 1445-73-4 · C6H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1445-73-4
- Molecular Formula
- C6H11NO
- Molecular Mass
- 113.16 g/mol
Identifiers
CAS Registry Number
1445-73-4
SMILES
CN1CCC(=O)CC1
InChI Key
HUUPVABNAQUEJW-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO/c1-7-4-2-6(8)3-5-7/h2-5H2,1H3
Names and Synonyms
- 1-Methyl-4-Piperidone Systematic Name
- 4-Piperidinone, 1-methyl- Synonym
- 4-Piperidone, 1-methyl- Synonym
- 1-Methyl-4-piperidinone Synonym
- 1-Methyl-4-piperidone Synonym
- N-Methyl-4-piperidone Synonym
- N-Methyl-4-piperidinone Synonym
- 1-Methyl-4-oxopiperidine Synonym
- NSC 66491 Synonym
- 4-Oxo-1-methylpiperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.16 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO/c1-7-4-2-6(8)3-5-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUUPVABNAQUEJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-193 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 1-Methyl-4-piperidone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 0.2811000000000001 | RDKit |
| 0.2811 | RDKit | |
| Molar Refractivity | 31.737999999999985 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 113.084063972 g/mol | RDKit |
| Boiling Point | 43.5-44.1 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 113.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO.
