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1-Methyl-4-Piperidone
CAS: 1445-73-4 | C6H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1445-73-4
Molecular Formula:
C6H11NO
Molecular Weight:
113.16 g/mol
Names and Synonyms:
1-Methyl-4-Piperidone
1-Methyl-4-oxopiperidine
4-Oxo-1-methylpiperidine
NSC 66491
N-Methyl-4-piperidinone
N-Methyl-4-piperidone
1-Methyl-4-piperidone
1-Methyl-4-piperidinone
4-Piperidone, 1-methyl-
4-Piperidinone, 1-methyl-
Identifiers:
SMILES:
CN1CCC(=O)CC1
InChI:
InChI=1S/C6H11NO/c1-7-4-2-6(8)3-5-7/h2-5H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 113.16 g/mol | Legacy Database |
| cas-boiling-point | 43.5-44.1 °C @ Press: 6 Torr None | Legacy Database |
| cas-canonical-smile | O=C1CCN(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO/c1-7-4-2-6(8)3-5-7/h2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HUUPVABNAQUEJW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 192-193 °C @ Solvent: Ethyl acetate None | Legacy Database |
| cas-name | 1-Methyl-4-piperidone None | Legacy Database |
| LogP | 0.2811000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.16 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.084063972 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 | 0 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 | 20.310000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.737999999999985 | RDKit |
