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Pivalonitrile
CAS: 630-18-2 | C5H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
630-18-2
Molecular Formula:
C5H9N
Molecular Weight:
83.134 g/mol
Names and Synonyms:
Pivalonitrile
Common Name
NSC 890
Synonym
Neopentanenitrile
Synonym
2-Cyano-2-methylpropane
Synonym
tert-Butylnitrile
Synonym
2,2-Dimethylpropionitrile
Synonym
Trimethylacetonitrile
Synonym
tert-Butyl cyanide
Synonym
2,2-Dimethylpropanenitrile
Synonym
Pivalonitrile
Synonym
Propanenitrile, 2,2-dimethyl-
Synonym
Identifiers:
SMILES:
CC(C)(C)C#N
InChI:
InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
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
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 83.134 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 1.55608 | RDKit |
| molecular_mass | 83.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pivalonitrile None | Legacy Database |
| cas-boiling-point | 106.1 °C None | Legacy Database |
| cas-canonical-smile | N#CC(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JAMNHZBIQDNHMM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 15 °C None | Legacy Database |
| cas-name | 2,2-Dimethylpropanenitrile None | Legacy Database |
| wikipedia-name | Pivalonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.067999999999987 | RDKit |