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Molecule
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 Mass
- 83.09 g/mol
Identifiers
CAS Registry Number
3515-93-3
SMILES
N#CCCC=O
InChI Key
CGFGIKNLZTZJDE-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO/c5-3-1-2-4-6/h4H,1-2H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.09 g/mol | CAS Common Chemistry |
| 83.08999999999999 g/mol | RDKit | |
| Boiling Point | 77 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCC=O | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO/c5-3-1-2-4-6/h4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CGFGIKNLZTZJDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Oxobutanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 0.48908 | RDKit |
| 0.4891 | RDKit | |
| Molar Refractivity | 20.910999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 83.03711378 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 83.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5NO.
