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Molecule
Butyronitrile
CAS: 109-74-0 · C4H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 109-74-0
- Molecular Formula
- C4H7N
- Molecular Mass
- 69.11 g/mol
Identifiers
CAS Registry Number
109-74-0
SMILES
CCCC#N
InChI Key
KVNRLNFWIYMESJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3
Names and Synonyms
- Butyronitrile Synonym
- Butanenitrile Synonym
- Butyronitrile Synonym
- Propyl cyanide Synonym
- n-Butyronitrile Synonym
- 1-Cyanopropane Synonym
- n-Butanenitrile Synonym
- γ-Butyronitrile Synonym
- NSC 8412 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 69.11 g/mol | CAS Common Chemistry |
| 69.107 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8091 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butyronitrile | CAS Common Chemistry |
| Canonical SMILES | N#CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -112 °C | CAS Common Chemistry |
| Name | Butyronitrile | 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 | 1.31008 | RDKit |
| 1.3101 | RDKit | |
| Molar Refractivity | 20.520999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 69.057849224 g/mol | RDKit |
| Boiling Point | 117.5 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 69.11 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7N.
