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Molecule
Ethyl Α-Cyano-Α-Ethylbenzeneacetate
CAS: 718-71-8 · C13H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 718-71-8
- Molecular Formula
- C13H15NO2
- Molecular Mass
- 217.27 g/mol
Identifiers
CAS Registry Number
718-71-8
SMILES
CCOC(=O)C(C#N)(CC)c1ccccc1
InChI Key
VCJAUIYSQAXNGB-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
Names and Synonyms
- Ethyl Α-Cyano-Α-Ethylbenzeneacetate Common Name
- Benzeneacetic acid, α-cyano-α-ethyl-, ethyl ester Synonym
- Butyric acid, 2-cyano-2-phenyl-, ethyl ester Synonym
- Ethyl α-cyano-α-ethylbenzeneacetate Synonym
- Ethyl cyanoethylphenylacetate Synonym
- NSC 69121 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.26800000000003 g/mol | RDKit | |
| 217.268 g/mol | RDKit | |
| Canonical SMILES | N#CC(C(=O)OCC)(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCJAUIYSQAXNGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl α-cyano-α-ethylbenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 2.421080000000001 | RDKit |
| 2.4211 | RDKit | |
| 2.21 | chempirical lib | |
| Molar Refractivity | 60.65700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 217.11027872 g/mol | RDKit |
| Boiling Point | 100-140 °C @ 0.2 Torr | CAS Common Chemistry |
| Density | 1.036-1.040 g/cm3 @ 20 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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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MW = 217.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15NO2.
