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Α-Ethylbenzeneacetonitrile
CAS: 769-68-6 | C10H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
769-68-6
Molecular Formula:
C10H11N
Molecular Mass:
145.20 g/mol
Names and Synonyms:
Α-Ethylbenzeneacetonitrile
Benzeneacetonitrile, α-ethyl-
Butyronitrile, 2-phenyl-
α-Ethylbenzeneacetonitrile
Butanenitrile, 2-phenyl-
2-Phenylbutyronitrile
1-Cyano-1-phenylpropane
α-Phenylbutyronitrile
2-Phenylbutanenitrile
(±)-2-Phenylbutyronitrile
NSC 11272
NSC 2373
Identifiers:
SMILES:
CCC(C#N)c1ccccc1
InChI:
InChI=1S/C10H11N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3
Key Properties
Boiling Point
241 °C
CAS Common Chemistry
Density
0.98 g/cm³
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 | 145.20 g/mol | CAS Common Chemistry |
| 145.20499999999998 g/mol | RDKit | |
| 145.089149352 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.977 g/cm3 @ Temp: 14 °C | CAS Common Chemistry | |
| Boiling Point | 241 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZPUPXNVRNBDSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Ethylbenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.703780000000001 | RDKit |
| Molar Refractivity | 45.087000000000025 | RDKit |
