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Molecule
Butyl Cyanoacetate
CAS: 5459-58-5 · C7H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5459-58-5
- Molecular Formula
- C7H11NO2
- Molecular Mass
- 141.17 g/mol
Identifiers
CAS Registry Number
5459-58-5
SMILES
CCCCOC(=O)CC#N
InChI Key
DJACTCNGCHPGOI-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3
Names and Synonyms
- Butyl Cyanoacetate Common Name
- Acetic acid, 2-cyano-, butyl ester Synonym
- Acetic acid, cyano-, butyl ester Synonym
- Butyl cyanoacetate Synonym
- n-Butyl α-cyanoacetate Synonym
- n-Butyl cyanoacetate Synonym
- Cyanoacetic acid butyl ester Synonym
- NSC 24260 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.17 g/mol | CAS Common Chemistry |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0010 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 231 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DJACTCNGCHPGOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl cyanoacetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 1.24338 | RDKit |
| 1.2434 | RDKit | |
| 1.19 | chempirical lib | |
| Molar Refractivity | 36.096999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 141.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 141.17 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO2.
