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2-(1-Ethoxyethylidene)Propanedinitrile
CAS: 5417-82-3 | C7H8N2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5417-82-3
Molecular Formula:
C7H8N2O
Molecular Mass:
136.15 g/mol
Names and Synonyms:
2-(1-Ethoxyethylidene)Propanedinitrile
Propanedinitrile, 2-(1-ethoxyethylidene)-
Propanedinitrile, (1-ethoxyethylidene)-
Malononitrile, (1-ethoxyethylidene)-
2-(1-Ethoxyethylidene)propanedinitrile
1-Ethoxyethylidenemalononitrile
2-Cyano-3-ethoxy-3-methylacrylonitrile
α-Cyano-β-methyl-β-ethoxyacrylonitrile
NSC 11585
2-(1-Ethoxyethylidene)malononitrile
(1-Ethoxyethylidene)malonitrile
Identifiers:
SMILES:
CCOC(C)=C(C#N)C#N
InChI:
InChI=1S/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H3
Key Properties
Boiling Point
120 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
91 °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 | 136.15 g/mol | CAS Common Chemistry |
| 136.154 g/mol | RDKit | |
| 136.063662876 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(C#N)=C(OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BOSVWXDDFBSSIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | 2-(1-Ethoxyethylidene)propanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.809999999999995 Ų | RDKit |
| LogP | 1.3440599999999998 | RDKit |
| Molar Refractivity | 35.55200000000001 | RDKit |
