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Molecule
1-Isopropyl-4-Piperidinone
CAS: 5355-68-0 · C8H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5355-68-0
- Molecular Formula
- C8H15NO
- Molecular Mass
- 141.21 g/mol
Identifiers
CAS Registry Number
5355-68-0
SMILES
CC(C)N1CCC(=O)CC1
InChI Key
CCDBCHAQIXKJCG-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NO/c1-7(2)9-5-3-8(10)4-6-9/h7H,3-6H2,1-2H3
Names and Synonyms
- 1-Isopropyl-4-Piperidinone Synonym
- 4-Piperidinone, 1-(1-methylethyl)- Synonym
- 4-Piperidone, 1-isopropyl- Synonym
- 1-(1-Methylethyl)-4-piperidinone Synonym
- 1-Isopropyl-4-piperidinone Synonym
- 1-Isopropyl-4-piperidone Synonym
- N-Isopropyl-4-piperidinone Synonym
- N-Isopropyl-4-piperidone Synonym
- 1-(Propan-2-yl)piperidin-4-one Synonym
- 1-Propan-2-ylpiperidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.21 g/mol | CAS Common Chemistry |
| 141.214 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9495 g/cm3 @ 254 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CCN(CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO/c1-7(2)9-5-3-8(10)4-6-9/h7H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CCDBCHAQIXKJCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-105.5 °C | CAS Common Chemistry |
| Name | 1-Isopropyl-4-piperidinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.0596999999999999 | RDKit |
| 1.0597 | RDKit | |
| Molar Refractivity | 40.95000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 141.1153641 g/mol | RDKit |
| Boiling Point | 103 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 141.21 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO.
