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Molecule
N-Phenethyl-4-Piperidinone
CAS: 39742-60-4 · C13H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39742-60-4
- Molecular Formula
- C13H17NO
- Molecular Mass
- 203.28 g/mol
Identifiers
CAS Registry Number
39742-60-4
SMILES
O=C1CCN(CCc2ccccc2)CC1
InChI Key
YDJXNYNKKXZBMP-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2
Names and Synonyms
- N-Phenethyl-4-Piperidinone Synonym
- 4-Piperidinone, 1-(2-phenylethyl)- Synonym
- 4-Piperidone, 1-phenethyl- Synonym
- 1-(2-Phenylethyl)-4-piperidinone Synonym
- N-Phenethyl-4-piperidone Synonym
- 1-Phenethyl-4-piperidone Synonym
- 1-Phenethyl-4-piperidinone Synonym
- 1-(β-Phenylethyl)-4-piperidone Synonym
- 1-(2-Phenylethyl)-4-piperidone Synonym
- 1-Phenylethyl-4-piperidone Synonym
- N-Phenethylpiperidin-4-one Synonym
- N-(2-Phenylethyl)-4-piperidone Synonym
- 1-(2-Phenethyl)-4-piperidinone Synonym
- NSC 74494 Synonym
- 1-(2-Phenethyl)-4-piperidone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.28 g/mol | CAS Common Chemistry |
| 203.285 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Phenethyl-4-piperidinone | CAS Common Chemistry |
| Canonical SMILES | O=C1CCN(CCC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YDJXNYNKKXZBMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59.5-60.5 °C | CAS Common Chemistry |
| Name | 1-Phenethyl-4-piperidone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.894 | RDKit |
| Molar Refractivity | 60.82700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 203.131014164 g/mol | RDKit |
| Boiling Point | 117-118 °C @ 0.1 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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60
40
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 = 203.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO.
