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2-Propen-1-Yl 2-Cyanoacetate
CAS: 13361-32-5 | C6H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13361-32-5
Molecular Formula:
C6H7NO2
Molecular Weight:
125.127 g/mol
Names and Synonyms:
2-Propen-1-Yl 2-Cyanoacetate
Acetic acid, 2-cyano-, 2-propen-1-yl ester
Acetic acid, cyano-, allyl ester
Acetic acid, cyano-, 2-propenyl ester
2-Propen-1-yl 2-cyanoacetate
Cyanoacetic acid allyl ester
Allyl cyanoacetate
Allyl 2-cyanoacetate
Identifiers:
SMILES:
C=CCOC(=O)CC#N
InChI:
InChI=1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H2
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 | 125.127 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.09 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6292800000000001 | RDKit |
| molecular_mass | 125.13 g/mol | Legacy Database |
| cas-boiling-point | 89-90 °C @ Press: 3.8 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC(=O)OCC=C None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WXKCRCGKCOKJEF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Propen-1-yl 2-cyanoacetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.385999999999992 | RDKit |
