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Molecule
1-Butyl-4-Piperidinone
CAS: 23081-86-9 · C9H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23081-86-9
- Molecular Formula
- C9H17NO
- Molecular Mass
- 155.24 g/mol
Identifiers
CAS Registry Number
23081-86-9
SMILES
CCCCN1CCC(=O)CC1
InChI Key
OCNWYKFGWLGNHZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO/c1-2-3-6-10-7-4-9(11)5-8-10/h2-8H2,1H3
Names and Synonyms
- 1-Butyl-4-Piperidinone Systematic Name
- 4-Piperidinone, 1-butyl- Synonym
- 4-Piperidone, 1-butyl- Synonym
- 1-Butyl-4-piperidinone Synonym
- N-Butyl-4-piperidone Synonym
- 1-Butyl-4-piperidone Synonym
- 1-n-Butyl-4-piperidone Synonym
- N-Butyl-4-piperidinone 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)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO/c1-2-3-6-10-7-4-9(11)5-8-10/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCNWYKFGWLGNHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butyl-4-piperidinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.4514 | RDKit |
| Molar Refractivity | 45.58900000000002 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 | 66 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
