Back to Search
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 Mass:
141.17 g/mol
Names and Synonyms:
Tert-Butyl Cyanoacetate
Acetic acid, 2-cyano-, 1,1-dimethylethyl ester
Acetic acid, cyano-, tert-butyl ester
Acetic acid, cyano-, 1,1-dimethylethyl ester
tert-Butyl cyanoacetate
1,1-Dimethylethyl cyanoacetate
Cyanoacetic acid tert-butyl ester
NSC 1072
tert-Butyl 2-cyanoacetate
tert-Butyl α-cyanoacetate
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
Key Properties
Boiling Point
90 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.01 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.17 g/mol | CAS Common Chemistry |
| 141.078978592 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0095 g/cm3 @ Temp: 21 °C | CAS Common Chemistry | |
| Boiling Point | 90 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BFNYNEMRWHFIMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl cyanoacetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 1.24178 | RDKit |
| Molar Refractivity | 36.074999999999996 | RDKit |
