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Butyl Isocyanide
CAS: 2769-64-4 | C5H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2769-64-4
Molecular Formula:
C5H9N
Molecular Weight:
83.134 g/mol
Names and Synonyms:
Butyl Isocyanide
Common Name
1-Butylisonitrile
Synonym
n-Butyl isonitrile
Synonym
Butyl isonitrile
Synonym
n-Butyl isocyanide
Synonym
1-Isocyanobutane
Synonym
Butyl isocyanide
Synonym
Butane, 1-isocyano-
Synonym
Identifiers:
SMILES:
[C-]#[N+]CCCC
InChI:
InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.134 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 4.36 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7057900000000001 | RDKit |
| molecular_mass | 83.13 g/mol | Legacy Database |
| cas-boiling-point | 120 °C None | Legacy Database |
| cas-canonical-smile | [C-]#[N+]CCCC None | Legacy Database |
| cas-inchi | InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FSBLVBBRXSCOKU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Butyl isocyanide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.37699999999999 | RDKit |