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Molecule
Ethyl N-Hydroxyethanimidate
CAS: 10576-12-2 · C4H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10576-12-2
- Molecular Formula
- C4H9NO2
- Molecular Mass
- 103.12 g/mol
Identifiers
CAS Registry Number
10576-12-2
SMILES
CCOC(C)=NO
InChI Key
QWKAVVNRCKPKNM-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-3-7-4(2)5-6/h6H,3H2,1-2H3
Names and Synonyms
- Ethyl N-Hydroxyethanimidate Synonym
- Ethanimidic acid, N-hydroxy-, ethyl ester Synonym
- Acetohydroximic acid, ethyl ester Synonym
- Ethyl acetate, oxime Synonym
- Ethyl N-hydroxyethanimidate Synonym
- Ethyl acetohydroximate Synonym
- Ethyl acetohydroxamate Synonym
- Ethyl N-hydroxyacetimidate Synonym
- NSC 255004 Synonym
- N-Hydroxyacetimidic acid ethyl ester Synonym
- Ethyl N-hydroxylacetimidate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.12 g/mol | CAS Common Chemistry |
| 103.121 g/mol | RDKit | |
| Canonical SMILES | ON=C(OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2/c1-3-7-4(2)5-6/h6H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QWKAVVNRCKPKNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25-26 °C | CAS Common Chemistry |
| Name | Ethyl N-hydroxyethanimidate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.82 Ų | RDKit |
| LogP | 0.8305 | RDKit |
| Molar Refractivity | 26.52149999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 103.063328528 g/mol | RDKit |
| Boiling Point | 59-60 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 = 103.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO2.
