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2-(Acetyloxy)-2-Propenenitrile
CAS: 3061-65-2 | C5H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3061-65-2
Molecular Formula:
C5H5NO2
Molecular Weight:
111.09999999999998 g/mol
Names and Synonyms:
2-(Acetyloxy)-2-Propenenitrile
2-Propenenitrile, 2-(acetyloxy)-
Acrylonitrile, 2-hydroxy-, acetate (ester)
Acrylonitrile, 2-hydroxy-, acetate
2-(Acetyloxy)-2-propenenitrile
Acetic acid, 1-cyanovinyl ester
α-Acetoxyacrylonitrile
2-Acetoxyacrylonitrile
α-Cyanovinyl acetate
1-Cyanovinyl acetate
2-Acetoxypropenenitrile
1-Cyanoethenyl acetate
Identifiers:
SMILES:
C=C(C#N)OC(C)=O
InChI:
InChI=1S/C5H5NO2/c1-4(3-6)8-5(2)7/h1H2,2H3
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 | 111.09999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 50.089999999999996 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5867799999999999 | RDKit |
| molecular_mass | 111.10 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| cas-boiling-point | 104-107 °C @ Press: 100 Torr None | Legacy Database |
| cas-canonical-smile | N#CC(OC(=O)C)=C None | Legacy Database |
| cas-density | 1.063 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NO2/c1-4(3-6)8-5(2)7/h1H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LFSHREXVLSTLFB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(Acetyloxy)-2-propenenitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.518999999999995 | RDKit |
