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Molecule
Butyl Isocyanide
CAS: 2769-64-4 · C5H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2769-64-4
- Molecular Formula
- C5H9N
- Molecular Mass
- 83.13 g/mol
Identifiers
CAS Registry Number
2769-64-4
SMILES
[C-]#[N+]CCCC
InChI Key
FSBLVBBRXSCOKU-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3
Names and Synonyms
- Butyl Isocyanide Common Name
- Butane, 1-isocyano- Synonym
- Butyl isocyanide Synonym
- 1-Isocyanobutane Synonym
- n-Butyl isocyanide Synonym
- Butyl isonitrile Synonym
- n-Butyl isonitrile Synonym
- 1-Butylisonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.13 g/mol | CAS Common Chemistry |
| 83.134 g/mol | RDKit | |
| Boiling Point | 120 °C | CAS Common Chemistry |
| Canonical SMILES | [C-]#[N+]CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FSBLVBBRXSCOKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl isocyanide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 4.36 Ų | RDKit |
| LogP | 1.7057900000000001 | RDKit |
| 1.7058 | RDKit | |
| Molar Refractivity | 26.37699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 83.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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 = 83.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9N.
