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2,4-Pentanedione, 2,4-Dioxime
CAS: 2157-56-4 | C5H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2157-56-4
Molecular Formula:
C5H10N2O2
Molecular Weight:
130.14700000000002 g/mol
Names and Synonyms:
2,4-Pentanedione, 2,4-Dioxime
2,4-Pentanedione, 2,4-dioxime
2,4-Pentanedione, dioxime
2,4-Pentanedione oxime
Acetylacetone dioxime
2,4-Pentanedioxime
NSC 1843
Identifiers:
SMILES:
CC(CC(C)=NO)=NO
InChI:
InChI=1S/C5H10N2O2/c1-4(6-8)3-5(2)7-9/h8-9H,3H2,1-2H3
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 | 130.15 g/mol | Legacy Database |
| cas-canonical-smile | ON=C(C)CC(=NO)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10N2O2/c1-4(6-8)3-5(2)7-9/h8-9H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WBRYLZHYOFBTPD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 149-150 °C None | Legacy Database |
| cas-name | 2,4-Pentanedione, 2,4-dioxime None | Legacy Database |
| LogP | 1.0767 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.14700000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.07422756 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 34.40799999999999 | RDKit |
