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Molecule
Ethyl Cyanoacetate
CAS: 105-56-6 · C5H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-56-6
- Molecular Formula
- C5H7NO2
- Molecular Mass
- 113.12 g/mol
Identifiers
CAS Registry Number
105-56-6
SMILES
CCOC(=O)CC#N
InChI Key
ZIUSEGSNTOUIPT-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3
Names and Synonyms
- Ethyl Cyanoacetate Common Name
- Acetic acid, 2-cyano-, ethyl ester Synonym
- Acetic acid, cyano-, ethyl ester Synonym
- Cyanoacetic acid ethyl ester Synonym
- Cyanoacetic ester Synonym
- Ethyl cyanoacetate Synonym
- Ethyl cyanoethanoate Synonym
- Malonic acid ethyl ester nitrile Synonym
- Ethyl cyanacetate Synonym
- Ethyl 2-cyanoacetate Synonym
- Ethyl α-cyanoacetate Synonym
- NSC 8844 Synonym
- (Ethoxycarbonyl)acetonitrile Synonym
- 3-Ethoxy-3-oxopropanenitrile Synonym
- 2-Cyanoacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.12 g/mol | CAS Common Chemistry |
| 113.116 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0560 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_cyanoacetate | CAS Common Chemistry |
| Canonical SMILES | N#CCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZIUSEGSNTOUIPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -22 °C | CAS Common Chemistry |
| Name | Ethyl cyanoacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 0.46318 | RDKit |
| 0.4632 | RDKit | |
| Molar Refractivity | 26.86299999999999 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 | 206.0 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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Quick conversion
MW = 113.12 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NO2.
