Back to Search
Molecule
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 Mass
- 87.08 g/mol
Identifiers
CAS Registry Number
306-44-5
SMILES
CC(=O)C=NO
InChI Key
OVGLVOLWBBGQHS-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.08 g/mol | CAS Common Chemistry |
| 87.07799999999999 g/mol | RDKit | |
| 87.078 g/mol | RDKit | |
| Canonical SMILES | O=C(C=NO)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVGLVOLWBBGQHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69 °C | CAS Common Chemistry |
| Name | 2-Oxopropanal 1-oxime | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 0.03540000000000004 | RDKit |
| 0.0354 | RDKit | |
| Molar Refractivity | 20.9595 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 87.0320284 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
Convert
Quick conversion
MW = 87.08 g/mol. Edit any field — others recompute live.
