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Butyronitrile
CAS: 109-74-0 | C4H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-74-0
Molecular Formula:
C4H7N
Molecular Weight:
69.107 g/mol
Names and Synonyms:
Butyronitrile
Synonym
Butanenitrile
Synonym
Butyronitrile
Synonym
Propyl cyanide
Synonym
n-Butyronitrile
Synonym
1-Cyanopropane
Synonym
n-Butanenitrile
Synonym
γ-Butyronitrile
Synonym
NSC 8412
Synonym
Identifiers:
SMILES:
CCCC#N
InChI:
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3
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 |
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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 | 69.107 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 69.057849224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.31008 | RDKit |
| molecular_mass | 69.11 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Butyronitrile None | Legacy Database |
| cas-boiling-point | 117.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CCCC None | Legacy Database |
| cas-density | 0.8091 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -112 °C None | Legacy Database |
| cas-name | Butyronitrile None | Legacy Database |
| wikipedia-name | Butyronitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.520999999999994 | RDKit |