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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 Mass:
83.13 g/mol
Names and Synonyms:
Pivalonitrile
Propanenitrile, 2,2-dimethyl-
Pivalonitrile
2,2-Dimethylpropanenitrile
tert-Butyl cyanide
Trimethylacetonitrile
2,2-Dimethylpropionitrile
tert-Butylnitrile
2-Cyano-2-methylpropane
Neopentanenitrile
NSC 890
Identifiers:
SMILES:
CC(C)(C)C#N
InChI:
InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
Key Properties
Boiling Point
106.1 °C
CAS Common Chemistry
Melting Point
15 °C
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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pivalonitrile | CAS Common Chemistry |
| Boiling Point | 106.1 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JAMNHZBIQDNHMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C | CAS Common Chemistry |
| Name | 2,2-Dimethylpropanenitrile | CAS Common Chemistry |
| Pivalonitrile | CAS Common Chemistry | |
| Heavy Atom Count | 6 | 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 | 1.55608 | RDKit |
| Molar Refractivity | 25.067999999999987 | RDKit |
