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Ethyl Α-Cyano-Α-Ethylbenzeneacetate
CAS: 718-71-8 | C13H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
718-71-8
Molecular Formula:
C13H15NO2
Molecular Mass:
217.27 g/mol
Names and Synonyms:
Ethyl Α-Cyano-Α-Ethylbenzeneacetate
Benzeneacetic acid, α-cyano-α-ethyl-, ethyl ester
Butyric acid, 2-cyano-2-phenyl-, ethyl ester
Ethyl α-cyano-α-ethylbenzeneacetate
Ethyl cyanoethylphenylacetate
NSC 69121
Identifiers:
SMILES:
CCOC(=O)C(C#N)(CC)c1ccccc1
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
Key Properties
Boiling Point
100-140 °C @ Press: 0.2 Torr
CAS Common Chemistry
Density
1.036-1.040 g/cm3 @ Temp: 20 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.26800000000003 g/mol | RDKit | |
| 217.11027872 g/mol | RDKit | |
| Boiling Point | 100-140 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(C(=O)OCC)(C=1C=CC=CC1)CC | CAS Common Chemistry |
| Density | 1.036-1.040 g/cm3 @ Temp: 20 °C | 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 |
| Molar Refractivity | 60.65700000000004 | RDKit |
