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Hydroxyurethane
CAS: 589-41-3 | C3H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-41-3
Molecular Formula:
C3H7NO3
Molecular Mass:
105.09 g/mol
Names and Synonyms:
Hydroxyurethane
Carbamic acid, N-hydroxy-, ethyl ester
Carbamic acid, hydroxy-, ethyl ester
NSC-71045
NSC-83629
Hydroxycarbamic acid ethyl ester
Hydroxyurethane
N-Hydroxyurethane
SQ 16819
Ethyl N-hydroxycarbamate
N-Carbethoxyhydroxylamine
Identifiers:
SMILES:
CCOC(O)=NO
InChI:
InChI=1S/C3H7NO3/c1-2-7-3(5)4-6/h6H,2H2,1H3,(H,4,5)
Key Properties
Boiling Point
113-116 °C @ Press: 3 Torr
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 |
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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 | 105.09 g/mol | CAS Common Chemistry |
| 105.09299999999999 g/mol | RDKit | |
| 105.042593084 g/mol | RDKit | |
| Boiling Point | 113-116 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)NO | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO3/c1-2-7-3(5)4-6/h6H,2H2,1H3,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=VGEWEGHHYWGXGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hydroxyurethane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 0.32609999999999995 | RDKit |
| Molar Refractivity | 23.476299999999995 | RDKit |
Related Molecules
Other compounds with formula C3H7NO3
