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1-Isobutyl-4-Piperidinone
CAS: 72544-16-2 | C9H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72544-16-2
Molecular Formula:
C9H17NO
Molecular Mass:
155.24 g/mol
Names and Synonyms:
1-Isobutyl-4-Piperidinone
4-Piperidinone, 1-(2-methylpropyl)-
1-(2-Methylpropyl)-4-piperidinone
1-Isobutyl-4-piperidinone
1-Isobutyl-4-piperidone
1-(2-Methylpropyl)-4-piperidone
N-Isobutyl-4-piperidinone
1-(2-Methylpropyl)piperidin-4-one
Identifiers:
SMILES:
CC(C)CN1CCC(=O)CC1
InChI:
InChI=1S/C9H17NO/c1-8(2)7-10-5-3-9(11)4-6-10/h8H,3-7H2,1-2H3
Key Properties
Boiling Point
105 °C @ Press: 22 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 | 155.24 g/mol | CAS Common Chemistry |
| 155.24099999999996 g/mol | RDKit | |
| 155.131014164 g/mol | RDKit | |
| Boiling Point | 105 °C @ Press: 22 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1CCN(CC1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO/c1-8(2)7-10-5-3-9(11)4-6-10/h8H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KMTASGXMTBUSSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Isobutyl-4-piperidinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 1.3073000000000001 | RDKit |
| Molar Refractivity | 45.51900000000002 | RDKit |
