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Butyl Cyanoacetate
CAS: 5459-58-5 | C7H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5459-58-5
Molecular Formula:
C7H11NO2
Molecular Weight:
141.17 g/mol
Names and Synonyms:
Butyl Cyanoacetate
NSC 24260
Cyanoacetic acid butyl ester
n-Butyl cyanoacetate
n-Butyl α-cyanoacetate
Butyl cyanoacetate
Acetic acid, cyano-, butyl ester
Acetic acid, 2-cyano-, butyl ester
Identifiers:
SMILES:
CCCCOC(=O)CC#N
InChI:
InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 141.17 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| cas-boiling-point | 231 °C None | Legacy Database |
| cas-canonical-smile | N#CCC(=O)OCCCC None | Legacy Database |
| cas-density | 1.0010 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DJACTCNGCHPGOI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Butyl cyanoacetate None | Legacy Database |
| LogP | 1.24338 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.17 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.09 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.096999999999994 | RDKit |
