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Isovaleronitrile
CAS: 625-28-5 | C5H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-28-5
Molecular Formula:
C5H9N
Molecular Mass:
83.13 g/mol
Names and Synonyms:
Isovaleronitrile
Butanenitrile, 3-methyl-
Isovaleronitrile
3-Methylbutanenitrile
3-Methylbutyronitrile
Isopentane nitrile
1-Cyano-2-methylpropane
Isobutyl cyanide
NSC 148363
Isobutylnitrile
Identifiers:
SMILES:
CC(C)CC#N
InChI:
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
Key Properties
Boiling Point
127.5 °C
CAS Common Chemistry
Melting Point
-101 °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 | 83.13 g/mol | CAS Common Chemistry |
| 83.134 g/mol | RDKit | |
| 83.073499288 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8054 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 127.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHDRKFYEGYYIIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -101 °C | CAS Common Chemistry |
| Name | Isovaleronitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.55608 | RDKit |
| Molar Refractivity | 25.067999999999987 | RDKit |
