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Dimethylglyoxime
CAS: 95-45-4 | C4H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-45-4
Molecular Formula:
C4H8N2O2
Molecular Weight:
116.11999999999999 g/mol
Names and Synonyms:
Dimethylglyoxime
2,3-Butanedione, 2,3-dioxime
2,3-Butanedione, dioxime
Diacetyl dioxime
Dimethylglyoxime
2,3-Diisonitrosobutane
Chugaev's reagent
Biacetyl dioxime
Reagents, Chugaev's
NSC 9
Identifiers:
SMILES:
CC(=NO)C(C)=NO
InChI:
InChI=1S/C4H8N2O2/c1-3(5-7)4(2)6-8/h7-8H,1-2H3
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 | 116.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dimethylglyoxime None | Legacy Database |
| wikipedia-name | Dimethylglyoxime None | Legacy Database |
| cas-boiling-point | 249-295 °C None | Legacy Database |
| cas-canonical-smile | ON=C(C(=NO)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8N2O2/c1-3(5-7)4(2)6-8/h7-8H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JGUQDUKBUKFFRO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 245.5 °C None | Legacy Database |
| cas-name | Dimethylglyoxime None | Legacy Database |
| LogP | 0.6866 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.11999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 65.18 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.790999999999993 | RDKit |
