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4-Oxobutanenitrile
CAS: 3515-93-3 | C4H5NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3515-93-3
Molecular Formula:
C4H5NO
Molecular Weight:
83.08999999999999 g/mol
Names and Synonyms:
4-Oxobutanenitrile
Synonym
Butanenitrile, 4-oxo-
Synonym
Succinaldehydonitrile
Synonym
Propionaldehyde, 3-cyano-
Synonym
4-Oxobutanenitrile
Synonym
β-Cyanopropionaldehyde
Synonym
3-Cyanopropionaldehyde
Synonym
3-Formylpropionitrile
Synonym
3-Cyanopropanal
Synonym
4-Oxobutyronitrile
Synonym
β-Cyanopropionic aldehyde
Synonym
Identifiers:
SMILES:
N#CCCC=O
InChI:
InChI=1S/C4H5NO/c5-3-1-2-4-6/h4H,1-2H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Failed to fetch
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 83.09 g/mol | Legacy Database |
| cas-boiling-point | 77 °C None | Legacy Database |
| cas-canonical-smile | N#CCCC=O None | Legacy Database |
| cas-inchi | InChI=1S/C4H5NO/c5-3-1-2-4-6/h4H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CGFGIKNLZTZJDE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Oxobutanenitrile None | Legacy Database |
| LogP | 0.48908 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.08999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.03711378 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.86 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.910999999999994 | RDKit |