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1-Benzyl-3-Methylpiperidin-4-One
CAS: 34737-89-8 | C13H17NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
34737-89-8
Molecular Formula:
C13H17NO
Molecular Mass:
203.29 g/mol
Names and Synonyms:
1-Benzyl-3-Methylpiperidin-4-One
4-Piperidinone, 3-methyl-1-(phenylmethyl)-
4-Piperidone, 1-benzyl-3-methyl-
3-Methyl-1-(phenylmethyl)-4-piperidinone
1-Benzyl-3-methyl-4-piperidone
N-Benzyl-3-methyl-4-piperidone
1-Benzyl-3-methyl-4-oxopiperidine
1-Benzyl-3-methylpiperidin-4-one
N-Benzyl-3-methyl-4-piperidinone
Identifiers:
SMILES:
CC1CN(Cc2ccccc2)CCC1=O
InChI:
InChI=1S/C13H17NO/c1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
Key Properties
Boiling Point
112-117 °C @ Press: 1 Torr
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 | 203.29 g/mol | CAS Common Chemistry |
| 203.28499999999994 g/mol | RDKit | |
| 203.131014164 g/mol | RDKit | |
| Boiling Point | 112-117 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1CCN(CC=2C=CC=CC2)CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO/c1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVQAJYCAXPHYNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Benzyl-3-methylpiperidin-4-one | 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 | 2.0975 | RDKit |
| Molar Refractivity | 60.50700000000004 | RDKit |
