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Molecule
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 Mass
- 130.15 g/mol
Identifiers
CAS Registry Number
2157-56-4
SMILES
CC(CC(C)=NO)=NO
InChI Key
WBRYLZHYOFBTPD-UHFFFAOYSA-N
InChI
InChI=1S/C5H10N2O2/c1-4(6-8)3-5(2)7-9/h8-9H,3H2,1-2H3
Names and Synonyms
- 2,4-Pentanedione, 2,4-Dioxime Synonym
- 2,4-Pentanedione, 2,4-dioxime Synonym
- 2,4-Pentanedione, dioxime Synonym
- 2,4-Pentanedione oxime Synonym
- Acetylacetone dioxime Synonym
- 2,4-Pentanedioxime Synonym
- NSC 1843 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.15 g/mol | CAS Common Chemistry |
| 130.14700000000002 g/mol | RDKit | |
| 130.147 g/mol | RDKit | |
| Canonical SMILES | ON=C(C)CC(=NO)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2O2/c1-4(6-8)3-5(2)7-9/h8-9H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WBRYLZHYOFBTPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C | CAS Common Chemistry |
| Name | 2,4-Pentanedione, 2,4-dioxime | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 1.0767 | RDKit |
| Molar Refractivity | 34.40799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 130.07422756 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 = 130.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10N2O2.
