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Molecule
Allyl Cyanide
CAS: 109-75-1 · C4H5N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-75-1
- Molecular Formula
- C4H5N
- Molecular Mass
- 67.09 g/mol
Identifiers
CAS Registry Number
109-75-1
SMILES
C=CCC#N
InChI Key
SJNALLRHIVGIBI-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
Names and Synonyms
- Allyl Cyanide Synonym
- 3-Butenenitrile Synonym
- Allyl cyanide Synonym
- β-Butenonitrile Synonym
- Vinylacetonitrile Synonym
- 1-Butene-3-nitrile Synonym
- 3-Butenylnitrile Synonym
- 3-Butenonitrile Synonym
- 3-Cyanopropene Synonym
- 1-Propene-3-nitrile Synonym
- 3-Cyano-1-propene Synonym
- 2-Propenyl cyanide Synonym
- NSC 2583 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 67.09 g/mol | CAS Common Chemistry |
| 67.091 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.83409 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allyl_cyanide | CAS Common Chemistry |
| Boiling Point | 119 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SJNALLRHIVGIBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -87 °C | CAS Common Chemistry |
| Name | 3-Butenenitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.08608 | RDKit |
| 1.0861 | RDKit | |
| Molar Refractivity | 20.426999999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 67.04219916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 67.09 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N.
