Back to Search
Molecule
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
Identifiers
CAS Registry Number
78-82-0
SMILES
CC(C)C#N
InChI Key
LRDFRRGEGBBSRN-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
Names and Synonyms
- Isobutyronitrile Common Name
- Propanenitrile, 2-methyl- Synonym
- Isobutyronitrile Synonym
- 2-Methylpropanenitrile Synonym
- Isopropyl cyanide Synonym
- 2-Methylpropionitrile Synonym
- 2-Cyanopropane Synonym
- Isopropyl nitrile Synonym
- 1-Cyano-1-methylethane Synonym
- Dimethylacetonitrile Synonym
- α-Methylpropanenitrile Synonym
- α-Methylpropionitrile Synonym
- Isobutanenitrile Synonym
- NSC 60536 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 69.11 g/mol | CAS Common Chemistry |
| 69.107 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7704 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutyronitrile | 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 |
| 1.166 | RDKit | |
| Molar Refractivity | 20.450999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 69.057849224 g/mol | RDKit |
| Boiling Point | 103.9 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 69.11 g/mol; density = 0.770 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7N.
