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Isobutyronitrile
CAS: 78-82-0 | C4H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-82-0
Molecular Formula:
C4H7N
Molecular Mass:
69.11 g/mol
Names and Synonyms:
Isobutyronitrile
Propanenitrile, 2-methyl-
Isobutyronitrile
2-Methylpropanenitrile
Isopropyl cyanide
2-Methylpropionitrile
2-Cyanopropane
Isopropyl nitrile
1-Cyano-1-methylethane
Dimethylacetonitrile
α-Methylpropanenitrile
α-Methylpropionitrile
Isobutanenitrile
NSC 60536
Identifiers:
SMILES:
CC(C)C#N
InChI:
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
Key Properties
Boiling Point
103.9 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-71.5 °C
CAS Common Chemistry
Density
0.77 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 | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7704 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutyronitrile | CAS Common Chemistry |
| Boiling Point | 103.9 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRDFRRGEGBBSRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -71.5 °C | CAS Common Chemistry |
| Name | Isobutyronitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.16598 | RDKit |
| Molar Refractivity | 20.450999999999993 | RDKit |
