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1-Piperidinepropanenitrile
CAS: 3088-41-3 | C8H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3088-41-3
Molecular Formula:
C8H14N2
Molecular Mass:
138.21 g/mol
Names and Synonyms:
1-Piperidinepropanenitrile
1-Piperidinepropanenitrile
1-Piperidinepropionitrile
β-Piperidinopropionitrile
3-Piperidinopropionitrile
3-Piperidinopropanenitrile
3-(1-Piperidinyl)propionitrile
1-(2-Cyanoethyl)piperidine
3-(Piperidin-1-yl)propanenitrile
Identifiers:
SMILES:
N#CCCN1CCCCC1
InChI:
InChI=1S/C8H14N2/c9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H2
Key Properties
Boiling Point
116 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
-6.8 °C
CAS Common Chemistry
Density
0.94 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.21 g/mol | CAS Common Chemistry |
| 138.214 g/mol | RDKit | |
| 138.115698448 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9427 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 116 °C @ Press: 18 Torr | 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 |
| Molar Refractivity | 40.52100000000001 | RDKit |
