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4′-Piperidinoacetophenone
CAS: 10342-85-5 | C13H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10342-85-5
Molecular Formula:
C13H17NO
Molecular Mass:
203.28 g/mol
Names and Synonyms:
4′-Piperidinoacetophenone
Ethanone, 1-[4-(1-piperidinyl)phenyl]-
Acetophenone, 4′-piperidino-
1-[4-(1-Piperidinyl)phenyl]ethanone
4′-Piperidinoacetophenone
4′-(1-Piperidinyl)acetophenone
1-(p-Acetylphenyl)piperidine
NSC 102839
1-[4-(Piperidin-1-yl)phenyl]ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(N2CCCCC2)cc1
InChI:
InChI=1S/C13H17NO/c1-11(15)12-5-7-13(8-6-12)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
Key Properties
Melting Point
88.5-89.5 °C @ Solvent: Ligroine
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 |
| 203.28499999999994 g/mol | RDKit | |
| 203.131014164 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)N2CCCCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO/c1-11(15)12-5-7-13(8-6-12)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JCMZZYSPSGHBNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88.5-89.5 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4′-Piperidinoacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.879500000000001 | RDKit |
| Molar Refractivity | 62.510500000000036 | RDKit |
