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Molecule
1-Propyl-4-Piperidone
CAS: 23133-37-1 · C8H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23133-37-1
- Molecular Formula
- C8H15NO
- Molecular Mass
- 141.21 g/mol
Identifiers
CAS Registry Number
23133-37-1
SMILES
CCCN1CCC(=O)CC1
InChI Key
YGDZKYYCJUNORF-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NO/c1-2-5-9-6-3-8(10)4-7-9/h2-7H2,1H3
Names and Synonyms
- 1-Propyl-4-Piperidone Systematic Name
- 4-Piperidinone, 1-propyl- Synonym
- 4-Piperidone, 1-propyl- Synonym
- 1-Propyl-4-piperidinone Synonym
- 1-Propyl-4-piperidone Synonym
- 1-n-Propyl-4-piperidone Synonym
- N-Propyl-4-piperidinone Synonym
- N-Propyl-4-piperidone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.21 g/mol | CAS Common Chemistry |
| 141.21399999999997 g/mol | RDKit | |
| 141.214 g/mol | RDKit | |
| Canonical SMILES | O=C1CCN(CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO/c1-2-5-9-6-3-8(10)4-7-9/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGDZKYYCJUNORF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propyl-4-piperidone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.0613000000000001 | RDKit |
| 1.0613 | RDKit | |
| Molar Refractivity | 40.97200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 141.1153641 g/mol | RDKit |
| Boiling Point | 56 °C @ 1 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 = 141.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO.
