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Molecule
1,3-Dimethyl-4-Piperidone
CAS: 4629-80-5 · C7H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4629-80-5
- Molecular Formula
- C7H13NO
- Molecular Mass
- 127.19 g/mol
Identifiers
CAS Registry Number
4629-80-5
SMILES
CC1CN(C)CCC1=O
InChI Key
BGDGMIWDPMJYPP-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO/c1-6-5-8(2)4-3-7(6)9/h6H,3-5H2,1-2H3
Names and Synonyms
- 1,3-Dimethyl-4-Piperidone Systematic Name
- 4-Piperidinone, 1,3-dimethyl- Synonym
- 4-Piperidone, 1,3-dimethyl- Synonym
- 1,3-Dimethyl-4-piperidinone Synonym
- 1,3-Dimethyl-4-piperidone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.19 g/mol | CAS Common Chemistry |
| 127.18699999999998 g/mol | RDKit | |
| 127.187 g/mol | RDKit | |
| Canonical SMILES | O=C1CCN(C)CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO/c1-6-5-8(2)4-3-7(6)9/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGDGMIWDPMJYPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dimethyl-4-piperidone | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.5270999999999999 | RDKit |
| 0.5271 | RDKit | |
| Molar Refractivity | 36.285 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 127.099714036 g/mol | RDKit |
| Boiling Point | 43.0-43.4 °C @ 5.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 127.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO.
