Back to Search
1,3-Dimethyl-4-Piperidone
CAS: 4629-80-5 | C7H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4629-80-5
Molecular Formula:
C7H13NO
Molecular Weight:
127.18699999999998 g/mol
Names and Synonyms:
1,3-Dimethyl-4-Piperidone
1,3-Dimethyl-4-piperidone
1,3-Dimethyl-4-piperidinone
4-Piperidone, 1,3-dimethyl-
4-Piperidinone, 1,3-dimethyl-
Identifiers:
SMILES:
CC1CN(C)CCC1=O
InChI:
InChI=1S/C7H13NO/c1-6-5-8(2)4-3-7(6)9/h6H,3-5H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.18699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5270999999999999 | RDKit |
| molecular_mass | 127.19 g/mol | Legacy Database |
| cas-boiling-point | 43.0-43.4 °C @ Press: 5.5 Torr None | Legacy Database |
| cas-canonical-smile | O=C1CCN(C)CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C7H13NO/c1-6-5-8(2)4-3-7(6)9/h6H,3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BGDGMIWDPMJYPP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,3-Dimethyl-4-piperidone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.285 | RDKit |
