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Tert-Butyl Cyanoacetate
CAS: 1116-98-9 | C7H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1116-98-9
Molecular Formula:
C7H11NO2
Molecular Weight:
141.17 g/mol
Names and Synonyms:
Tert-Butyl Cyanoacetate
tert-Butyl α-cyanoacetate
tert-Butyl 2-cyanoacetate
NSC 1072
Cyanoacetic acid tert-butyl ester
1,1-Dimethylethyl cyanoacetate
tert-Butyl cyanoacetate
Acetic acid, cyano-, 1,1-dimethylethyl ester
Acetic acid, cyano-, tert-butyl ester
Acetic acid, 2-cyano-, 1,1-dimethylethyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)CC#N
InChI:
InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3
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 | 1.01 g/cm³ | Legacy Database |
| cas-boiling-point | 90 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC(=O)OC(C)(C)C None | Legacy Database |
| cas-density | 1.0095 g/cm3 @ Temp: 21 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BFNYNEMRWHFIMR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | tert-Butyl cyanoacetate None | Legacy Database |
| LogP | 1.24178 | 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 | 1 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 | 36.074999999999996 | RDKit |
