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Propanoic Acid, 3-Isocyanato-, Ethyl Ester
CAS: 5100-34-5 | C6H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5100-34-5
Molecular Formula:
C6H9NO3
Molecular Weight:
143.142 g/mol
Names and Synonyms:
Propanoic Acid, 3-Isocyanato-, Ethyl Ester
3-Isocyanato-propionic acid ethyl ester
3-Isocyanatopropanoic acid ethyl ester
Ethyl 3-isocyanatopropionate
Ethyl 3-isocyanatopropanoate
Propionic acid, 3-isocyanato-, ethyl ester
Propanoic acid, 3-isocyanato-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)CCN=C=O
InChI:
InChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3
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 | 143.14 g/mol | Legacy Database |
| cas-boiling-point | 94-95 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C=NCCC(=O)OCC None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XBSGYVHOINMTIM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Propanoic acid, 3-isocyanato-, ethyl ester None | Legacy Database |
| LogP | 0.2754 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.058243148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.73 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.238499999999995 | RDKit |
