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Molecule
Ethyl Isocyanoacetate
CAS: 2999-46-4 · C5H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2999-46-4
- Molecular Formula
- C5H7NO2
- Molecular Mass
- 113.12 g/mol
Identifiers
CAS Registry Number
2999-46-4
SMILES
[C-]#[N+]CC(=O)OCC
InChI Key
FPULFENIJDPZBX-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3
Names and Synonyms
- Ethyl Isocyanoacetate Synonym
- Acetic acid, 2-isocyano-, ethyl ester Synonym
- Acetic acid, isocyano-, ethyl ester Synonym
- (Ethoxycarbonyl)methyl isonitrile Synonym
- Ethyl isocyanoacetate Synonym
- Isocyanoacetic acid ethyl ester Synonym
- α-Isocyanoacetic acid ethyl ester Synonym
- Ethyl α-isocyanoacetate Synonym
- Ethyl 2-isocyanoacetate Synonym
- Ethoxycarbonylmethyl isocyanide Synonym
- 2-Ethoxy-2-oxoethyl isocyanide Synonym
- 2-Ethyloxycarbonylmethyl isocyanide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.12 g/mol | CAS Common Chemistry |
| 113.11599999999999 g/mol | RDKit | |
| 113.116 g/mol | RDKit | |
| Canonical SMILES | [C-]#[N+]CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FPULFENIJDPZBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl isocyanoacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 30.66 Ų | RDKit |
| 29.54 Ų | chempirical lib | |
| LogP | 0.46879000000000004 | RDKit |
| 0.4688 | RDKit | |
| Molar Refractivity | 28.10199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 113.047678464 g/mol | RDKit |
| Boiling Point | 30-40 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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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 = 113.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NO2.
