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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
Names and Synonyms:
N-Phenethyl-4-Piperidinone
4-Piperidinone, 1-(2-phenylethyl)-
4-Piperidone, 1-phenethyl-
1-(2-Phenylethyl)-4-piperidinone
N-Phenethyl-4-piperidone
1-Phenethyl-4-piperidone
1-Phenethyl-4-piperidinone
1-(β-Phenylethyl)-4-piperidone
1-(2-Phenylethyl)-4-piperidone
1-Phenylethyl-4-piperidone
N-Phenethylpiperidin-4-one
N-(2-Phenylethyl)-4-piperidone
1-(2-Phenethyl)-4-piperidinone
NSC 74494
1-(2-Phenethyl)-4-piperidone
Identifiers:
SMILES:
O=C1CCN(CCc2ccccc2)CC1
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
Key Properties
Boiling Point
117-118 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
59.5-60.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.28 g/mol | CAS Common Chemistry |
| 203.285 g/mol | RDKit | |
| 203.131014164 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Phenethyl-4-piperidinone | CAS Common Chemistry |
| Boiling Point | 117-118 °C @ Press: 0.1 Torr | 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 |
| N-Phenethyl-4-piperidinone | 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 |
| LogP | 1.894 | RDKit |
| Molar Refractivity | 60.82700000000004 | RDKit |
