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Molecule
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
Identifiers
CAS Registry Number
5417-82-3
SMILES
CCOC(C)=C(C#N)C#N
InChI Key
BOSVWXDDFBSSIZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H3
Names and Synonyms
- 2-(1-Ethoxyethylidene)Propanedinitrile Systematic Name
- Propanedinitrile, 2-(1-ethoxyethylidene)- Synonym
- Propanedinitrile, (1-ethoxyethylidene)- Synonym
- Malononitrile, (1-ethoxyethylidene)- Synonym
- 2-(1-Ethoxyethylidene)propanedinitrile Synonym
- 1-Ethoxyethylidenemalononitrile Synonym
- 2-Cyano-3-ethoxy-3-methylacrylonitrile Synonym
- α-Cyano-β-methyl-β-ethoxyacrylonitrile Synonym
- NSC 11585 Synonym
- 2-(1-Ethoxyethylidene)malononitrile Synonym
- (1-Ethoxyethylidene)malonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.154 g/mol | RDKit | |
| 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 |
| 56.81 Ų | RDKit | |
| LogP | 1.3440599999999998 | RDKit |
| 1.3441 | RDKit | |
| Molar Refractivity | 35.55200000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 136.063662876 g/mol | RDKit |
| Boiling Point | 120 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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MW = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O.
