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2,3-Butanedione Monoxime
CAS: 57-71-6 | C4H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-71-6
Molecular Formula:
C4H7NO2
Molecular Weight:
101.10499999999999 g/mol
Names and Synonyms:
2,3-Butanedione Monoxime
2,3-Butanedione, 2-oxime
2,3-Butanedione, monooxime
2,3-Butanedione oxime
Diacetyl monoxime
2-Oximino-3-butanone
DAM (oxime)
Biacetyl monoxime
3-Oximino-2-butanone
Diacetyl monooxime
2,3-Butanedione monoxime
Biacetyl monooxime
2,3-Butanedione-2-monoxime
2,3-Butanedione 3-monoxime
RA 53
DAM
2-Hydroxyimino-3-butanone
Isonitrosoethyl methyl ketone
3-Oxo-2-butanone oxime
2,3-Butadione monooxime
NSC 116103
NSC 660
3-(Hydroxyimino)-2-butanone
Identifiers:
SMILES:
CC(=O)C(C)=NO
InChI:
InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,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 | 101.10 g/mol | Legacy Database |
| cas-boiling-point | 185.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(C(=NO)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FSEUPUDHEBLWJY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 76.8 °C None | Legacy Database |
| cas-name | 2,3-Butanedione monoxime None | Legacy Database |
| LogP | 0.42550000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 101.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 49.66 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.576499999999992 | RDKit |
