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Molecule
4-Propylpiperidine
CAS: 22398-09-0 · C8H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22398-09-0
- Molecular Formula
- C8H17N
- Molecular Mass
- 127.23 g/mol
Identifiers
CAS Registry Number
22398-09-0
SMILES
CCCC1CCNCC1
InChI Key
RQGBFVLTFYRYKB-UHFFFAOYSA-N
InChI
InChI=1S/C8H17N/c1-2-3-8-4-6-9-7-5-8/h8-9H,2-7H2,1H3
Names and Synonyms
- 4-Propylpiperidine Systematic Name
- Piperidine, 4-propyl- Synonym
- 4-Propylpiperidine Synonym
- 4-n-Propylpiperidine Synonym
- NSC 24355 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.23 g/mol | CAS Common Chemistry |
| 127.23100000000001 g/mol | RDKit | |
| 127.231 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.864 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Boiling Point | 173 °C | CAS Common Chemistry |
| Canonical SMILES | N1CCC(CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17N/c1-2-3-8-4-6-9-7-5-8/h8-9H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RQGBFVLTFYRYKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Propylpiperidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.7860999999999998 | RDKit |
| 1.7861 | RDKit | |
| Molar Refractivity | 40.50170000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 127.136099544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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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MW = 127.23 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17N.
