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Molecule
Pivaloylacetonitrile
CAS: 59997-51-2 · C7H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59997-51-2
- Molecular Formula
- C7H11NO
- Molecular Mass
- 125.17 g/mol
Identifiers
CAS Registry Number
59997-51-2
SMILES
CC(C)(C)C(=O)CC#N
InChI Key
MXZMACXOMZKYHJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3
Names and Synonyms
- Pivaloylacetonitrile Synonym
- Pentanenitrile, 4,4-dimethyl-3-oxo- Synonym
- Valeronitrile, 4,4-dimethyl-3-oxo- Synonym
- 4,4-Dimethyl-3-oxopentanenitrile Synonym
- Pivaloylacetonitrile Synonym
- Pyvaolylacetonitrile Synonym
- 1-Cyano-3,3-dimethyl-2-butanone Synonym
- Cyanomethyl tert-butyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.17 g/mol | CAS Common Chemistry |
| 125.17099999999999 g/mol | RDKit | |
| 125.171 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MXZMACXOMZKYHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | Pivaloylacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 1.51528 | RDKit |
| 1.5153 | RDKit | |
| 1.48 | chempirical lib | |
| Molar Refractivity | 34.69199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 125.084063972 g/mol | RDKit |
| Boiling Point | 125-126 °C @ 22 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
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MW = 125.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO.
