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2-Oxopropanal 1-Oxime
CAS: 306-44-5 | C3H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
306-44-5
Molecular Formula:
C3H5NO2
Molecular Weight:
87.07799999999999 g/mol
Names and Synonyms:
2-Oxopropanal 1-Oxime
Synonym
Propanal, 2-oxo-, 1-oxime
Synonym
Pyruvaldehyde, 1-oxime
Synonym
Pyruvaldehyde, aldoxime
Synonym
2-Oxopropanal 1-oxime
Synonym
Isonitrosoacetone
Synonym
Monoisonitrosoacetone
Synonym
Pyruvaldoxime
Synonym
MINA
Synonym
2-Propanone, 1-(hydroxyimino)-
Synonym
Methylglyoxal aldoxime
Synonym
RA 52
Synonym
NSC 53172
Synonym
2-Oxopropanal oxime
Synonym
Identifiers:
SMILES:
CC(=O)C=NO
InChI:
InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3
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 | 87.08 g/mol | Legacy Database |
| cas-canonical-smile | O=C(C=NO)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OVGLVOLWBBGQHS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 69 °C None | Legacy Database |
| cas-name | 2-Oxopropanal 1-oxime None | Legacy Database |
| LogP | 0.03540000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.07799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 87.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 20.9595 | RDKit |