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Ethyl Isocyanoacetate
CAS: 2999-46-4 | C5H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2999-46-4
Molecular Formula:
C5H7NO2
Molecular Weight:
113.11599999999999 g/mol
Names and Synonyms:
Ethyl Isocyanoacetate
Acetic acid, 2-isocyano-, ethyl ester
Acetic acid, isocyano-, ethyl ester
(Ethoxycarbonyl)methyl isonitrile
Ethyl isocyanoacetate
Isocyanoacetic acid ethyl ester
α-Isocyanoacetic acid ethyl ester
Ethyl α-isocyanoacetate
Ethyl 2-isocyanoacetate
Ethoxycarbonylmethyl isocyanide
2-Ethoxy-2-oxoethyl isocyanide
2-Ethyloxycarbonylmethyl isocyanide
Identifiers:
SMILES:
[C-]#[N+]CC(=O)OCC
InChI:
InChI=1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.11599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.66 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.46879000000000004 | RDKit |
| molecular_mass | 113.12 g/mol | Legacy Database |
| cas-boiling-point | 30-40 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | [C-]#[N+]CC(=O)OCC None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FPULFENIJDPZBX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethyl isocyanoacetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.10199999999999 | RDKit |
