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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 Mass:
69.11 g/mol
Names and Synonyms:
Butyronitrile
Butanenitrile
Butyronitrile
Propyl cyanide
n-Butyronitrile
1-Cyanopropane
n-Butanenitrile
γ-Butyronitrile
NSC 8412
Identifiers:
SMILES:
CCCC#N
InChI:
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3
Key Properties
Boiling Point
117.5 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-112 °C
CAS Common Chemistry
Density
0.81 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 | 69.11 g/mol | CAS Common Chemistry |
| 69.107 g/mol | RDKit | |
| 69.057849224 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8091 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butyronitrile | CAS Common Chemistry |
| Boiling Point | 117.5 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -112 °C | CAS Common Chemistry |
| Name | Butyronitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.31008 | RDKit |
| Molar Refractivity | 20.520999999999994 | RDKit |
