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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 Weight:
69.107 g/mol
Names and Synonyms:
Isobutyronitrile
Common Name
NSC 60536
Synonym
Isobutanenitrile
Synonym
α-Methylpropionitrile
Synonym
α-Methylpropanenitrile
Synonym
Dimethylacetonitrile
Synonym
1-Cyano-1-methylethane
Synonym
Isopropyl nitrile
Synonym
2-Cyanopropane
Synonym
2-Methylpropionitrile
Synonym
Isopropyl cyanide
Synonym
2-Methylpropanenitrile
Synonym
Isobutyronitrile
Synonym
Propanenitrile, 2-methyl-
Synonym
Identifiers:
SMILES:
CC(C)C#N
InChI:
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 | 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 | 0 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 | 1.16598 | RDKit |
| molecular_mass | 69.11 g/mol | Legacy Database |
| density | 0.77 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isobutyronitrile None | Legacy Database |
| cas-boiling-point | 103.9 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CC(C)C None | Legacy Database |
| cas-density | 0.7704 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LRDFRRGEGBBSRN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -71.5 °C None | Legacy Database |
| cas-name | Isobutyronitrile None | Legacy Database |
| wikipedia-name | Isobutyronitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.450999999999993 | RDKit |