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Pivaloylacetonitrile
CAS: 59997-51-2 | C7H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59997-51-2
Molecular Formula:
C7H11NO
Molecular Weight:
125.17099999999999 g/mol
Names and Synonyms:
Pivaloylacetonitrile
Pentanenitrile, 4,4-dimethyl-3-oxo-
Valeronitrile, 4,4-dimethyl-3-oxo-
4,4-Dimethyl-3-oxopentanenitrile
Pivaloylacetonitrile
Pyvaolylacetonitrile
1-Cyano-3,3-dimethyl-2-butanone
Cyanomethyl tert-butyl ketone
Identifiers:
SMILES:
CC(C)(C)C(=O)CC#N
InChI:
InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 125.17 g/mol | Legacy Database |
| cas-boiling-point | 125-126 °C @ Press: 22 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC(=O)C(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MXZMACXOMZKYHJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 68 °C None | Legacy Database |
| cas-name | Pivaloylacetonitrile None | Legacy Database |
| LogP | 1.51528 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.17099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.86 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.69199999999999 | RDKit |
