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Molecule
1-Piperidinepropanenitrile
CAS: 3088-41-3 · C8H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3088-41-3
- Molecular Formula
- C8H14N2
- Molecular Mass
- 138.21 g/mol
Identifiers
CAS Registry Number
3088-41-3
SMILES
N#CCCN1CCCCC1
InChI Key
YZICFVIUVMCCOC-UHFFFAOYSA-N
InChI
InChI=1S/C8H14N2/c9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H2
Names and Synonyms
- 1-Piperidinepropanenitrile Synonym
- 1-Piperidinepropanenitrile Synonym
- 1-Piperidinepropionitrile Synonym
- β-Piperidinopropionitrile Synonym
- 3-Piperidinopropionitrile Synonym
- 3-Piperidinopropanenitrile Synonym
- 3-(1-Piperidinyl)propionitrile Synonym
- 1-(2-Cyanoethyl)piperidine Synonym
- 3-(Piperidin-1-yl)propanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.21 g/mol | CAS Common Chemistry |
| 138.214 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9427 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CCCN1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14N2/c9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YZICFVIUVMCCOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6.8 °C | CAS Common Chemistry |
| Name | 1-Piperidinepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 1.38598 | RDKit |
| 1.386 | RDKit | |
| Molar Refractivity | 40.52100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 138.115698448 g/mol | RDKit |
| Boiling Point | 116 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 138.21 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14N2.
