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Molecule
1-Isobutyl-4-Piperidinone
CAS: 72544-16-2 · C9H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72544-16-2
- Molecular Formula
- C9H17NO
- Molecular Mass
- 155.24 g/mol
Identifiers
CAS Registry Number
72544-16-2
SMILES
CC(C)CN1CCC(=O)CC1
InChI Key
KMTASGXMTBUSSP-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO/c1-8(2)7-10-5-3-9(11)4-6-10/h8H,3-7H2,1-2H3
Names and Synonyms
- 1-Isobutyl-4-Piperidinone Synonym
- 4-Piperidinone, 1-(2-methylpropyl)- Synonym
- 1-(2-Methylpropyl)-4-piperidinone Synonym
- 1-Isobutyl-4-piperidinone Synonym
- 1-Isobutyl-4-piperidone Synonym
- 1-(2-Methylpropyl)-4-piperidone Synonym
- N-Isobutyl-4-piperidinone Synonym
- 1-(2-Methylpropyl)piperidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.24 g/mol | CAS Common Chemistry |
| 155.24099999999996 g/mol | RDKit | |
| 155.241 g/mol | RDKit | |
| 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.3073000000000001 | RDKit |
| 1.3073 | RDKit | |
| Molar Refractivity | 45.51900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 155.131014164 g/mol | RDKit |
| Boiling Point | 105 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 155.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NO.
