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Molecule
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
Identifiers
CAS Registry Number
630-18-2
SMILES
CC(C)(C)C#N
InChI Key
JAMNHZBIQDNHMM-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
Names and Synonyms
- Pivalonitrile Common Name
- Propanenitrile, 2,2-dimethyl- Synonym
- Pivalonitrile Synonym
- 2,2-Dimethylpropanenitrile Synonym
- tert-Butyl cyanide Synonym
- Trimethylacetonitrile Synonym
- 2,2-Dimethylpropionitrile Synonym
- tert-Butylnitrile Synonym
- 2-Cyano-2-methylpropane Synonym
- Neopentanenitrile Synonym
- NSC 890 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.13 g/mol | CAS Common Chemistry |
| 83.134 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 |
| 1.5561 | RDKit | |
| Molar Refractivity | 25.067999999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 83.073499288 g/mol | RDKit |
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
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MW = 83.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9N.
