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Ethyl Isocyanatoacetate
CAS: 2949-22-6 | C5H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2949-22-6
Molecular Formula:
C5H7NO3
Molecular Weight:
129.115 g/mol
Names and Synonyms:
Ethyl Isocyanatoacetate
Acetic acid, 2-isocyanato-, ethyl ester
Acetic acid, isocyanato-, ethyl ester
Ethyl isocyanatoacetate
Isocyanatoacetic acid ethyl ester
Ethoxycarbonylmethyl isocyanate
Carbethoxymethyl isocyanate
NSC 56429
NSC 6276
Glycine ethyl ester isocyanate
Identifiers:
SMILES:
CCOC(=O)CN=C=O
InChI:
InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3
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 |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 129.115 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 129.042593084 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 4 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 3 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 55.73 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | -0.11470000000000002 | RDKit |
molecular_mass | 129.11 g/mol | Legacy Database |
cas-boiling-point | 66-67 °C None | Legacy Database |
cas-canonical-smile | O=C=NCC(=O)OCC None | Legacy Database |
cas-inchi | InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=DUVOZUPPHBRJJO-UHFFFAOYSA-N None | Legacy Database |
cas-name | Ethyl isocyanatoacetate None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 29.62149999999999 | RDKit |