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Ethyl Cyanohydroxyiminoacetate
CAS: 3849-21-6 | C5H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3849-21-6
Molecular Formula:
C5H6N2O3
Molecular Mass:
142.11 g/mol
Names and Synonyms:
Ethyl Cyanohydroxyiminoacetate
Acetic acid, 2-cyano-2-(hydroxyimino)-, ethyl ester
Glyoxylic acid, cyano-, ethyl ester, 2-oxime
Acetic acid, cyano(hydroxyimino)-, ethyl ester
Glyoxylic acid, cyano-, ethyl ester, oxime
Ethyl cyanoglyoxylate oxime
Ethyl 2-hydroxyimino-2-cyanoacetate
Ethyl α-cyano-α-oximinoacetate
Ethyl cyano(hydroxyimino)acetate
Ethyl 2-cyano-2-(hydroxyimino)ethanoate
Ethyl 2-(hydroxyimino)cyanoacetate
Ethyl cyanoglyoxylate-2-oxime
NSC 137667
NSC 41021
NSC 42116
Ethyl 2-cyano-2-oximinoacetate
2-Cyano-2-(hydroxyimino)acetic acid ethyl ester
Ethyl 2-cyano-2-(hydroxyimino)acetate
Oxyma
Oxyma Pure
Ethyl 2-cyano-2-oxidoiminoacetate
Identifiers:
SMILES:
CCOC(=O)C(C#N)=NO
InChI:
InChI=1S/C5H6N2O3/c1-2-10-5(8)4(3-6)7-9/h9H,2H2,1H3
Key Properties
Boiling Point
106 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
129 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.11 g/mol | CAS Common Chemistry |
| 142.114 g/mol | RDKit | |
| 142.037842052 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_cyanohydroxyiminoacetate | CAS Common Chemistry |
| Boiling Point | 106 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(=NO)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O3/c1-2-10-5(8)4(3-6)7-9/h9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LCFXLZAXGXOXAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | Ethyl 2-cyano-2-(hydroxyimino)acetate | CAS Common Chemistry |
| Ethyl cyanohydroxyiminoacetate | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.68 Ų | RDKit |
| LogP | -0.09671999999999997 | RDKit |
| Molar Refractivity | 31.46749999999999 | RDKit |
