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1-Benzyl-4-Piperidone
CAS: 3612-20-2 | C12H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3612-20-2
Molecular Formula:
C12H15NO
Molecular Mass:
189.26 g/mol
Names and Synonyms:
1-Benzyl-4-Piperidone
4-Piperidinone, 1-(phenylmethyl)-
4-Piperidone, 1-benzyl-
1-(Phenylmethyl)-4-piperidinone
N-Benzylpiperidinone
1-Benzyl-4-oxopiperidine
1-Benzyl-4-piperidinone
1-Benzyl-4-piperidone
N-Benzyl-4-piperidone
1-Benzylpiperidone
N-Benzyl-4-piperidinone
N-Benzylpiperidone
N-Benzyl-4-oxopiperidine
1-(Phenylmethyl)-4-piperidone
NSC 77933
1-Benzylpiperidine-4-one
4-N-Benzylpiperidone
1-Benzylpiperidin-4-one
Identifiers:
SMILES:
O=C1CCN(Cc2ccccc2)CC1
InChI:
InChI=1S/C12H15NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2
Key Properties
Boiling Point
114-116 °C @ Press: 0.3 Torr
CAS Common Chemistry
Density
1.06 g/cm³
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 | 189.26 g/mol | CAS Common Chemistry |
| 189.25799999999998 g/mol | RDKit | |
| 189.1153641 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0626 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 114-116 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1CCN(CC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SJZKULRDWHPHGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Benzyl-4-piperidone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 1.8515000000000001 | RDKit |
| Molar Refractivity | 55.960000000000036 | RDKit |
