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2-Benzylpiperidine
CAS: 32838-55-4 | C12H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32838-55-4
Molecular Formula:
C12H17N
Molecular Mass:
175.28 g/mol
Names and Synonyms:
2-Benzylpiperidine
Piperidine, 2-(phenylmethyl)-
Piperidine, 2-benzyl-
2-(Phenylmethyl)piperidine
2-Benzylpiperidine
Identifiers:
SMILES:
c1ccc(CC2CCCCN2)cc1
InChI:
InChI=1S/C12H17N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-3,6-7,12-13H,4-5,8-10H2
Key Properties
Boiling Point
267.5 °C
CAS Common Chemistry
Melting Point
32 °C
CAS Common Chemistry
Density
0.97 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 | 175.28 g/mol | CAS Common Chemistry |
| 175.275 g/mol | RDKit | |
| 175.136099544 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9740 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 267.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CC2NCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-3,6-7,12-13H,4-5,8-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ITXCORRITGNIHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | 2-Benzylpiperidine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.3712 | RDKit |
| Molar Refractivity | 55.78770000000004 | RDKit |
