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Molecule
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
Identifiers
CAS Registry Number
3612-20-2
SMILES
O=C1CCN(Cc2ccccc2)CC1
InChI Key
SJZKULRDWHPHGG-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2
Names and Synonyms
- 1-Benzyl-4-Piperidone Systematic Name
- 4-Piperidinone, 1-(phenylmethyl)- Synonym
- 4-Piperidone, 1-benzyl- Synonym
- 1-(Phenylmethyl)-4-piperidinone Synonym
- N-Benzylpiperidinone Synonym
- 1-Benzyl-4-oxopiperidine Synonym
- 1-Benzyl-4-piperidinone Synonym
- 1-Benzyl-4-piperidone Synonym
- N-Benzyl-4-piperidone Synonym
- 1-Benzylpiperidone Synonym
- N-Benzyl-4-piperidinone Synonym
- N-Benzylpiperidone Synonym
- N-Benzyl-4-oxopiperidine Synonym
- 1-(Phenylmethyl)-4-piperidone Synonym
- NSC 77933 Synonym
- 1-Benzylpiperidine-4-one Synonym
- 4-N-Benzylpiperidone Synonym
- 1-Benzylpiperidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.26 g/mol | CAS Common Chemistry |
| 189.25799999999998 g/mol | RDKit | |
| 189.258 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0626 g/cm3 @ 23 °C | 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.8515000000000001 | RDKit |
| 1.8515 | RDKit | |
| Molar Refractivity | 55.960000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 189.1153641 g/mol | RDKit |
| Boiling Point | 114-116 °C @ 0.3 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 = 189.26 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO.
