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1-Pyrrolidinebutanenitrile
CAS: 35543-25-0 | C8H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35543-25-0
Molecular Formula:
C8H14N2
Molecular Weight:
138.214 g/mol
Names and Synonyms:
1-Pyrrolidinebutanenitrile
4-(Pyrrolidin-1-yl)butanenitrile
4-(1-Pyrrolidinyl)butyronitrile
4-Pyrrolidinobutyronitrile
1-Pyrrolidinebutyronitrile
1-Pyrrolidinebutanenitrile
Identifiers:
SMILES:
N#CCCCN1CCCC1
InChI:
InChI=1S/C8H14N2/c9-5-1-2-6-10-7-3-4-8-10/h1-4,6-8H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.214 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.115698448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 27.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3859800000000002 | RDKit |
| molecular_mass | 138.21 g/mol | Legacy Database |
| cas-boiling-point | 115 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | N#CCCCN1CCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H14N2/c9-5-1-2-6-10-7-3-4-8-10/h1-4,6-8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OSDDDHPYSNZBPF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Pyrrolidinebutanenitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.52100000000001 | RDKit |
