Back to Search
Molecule
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 Mass
- 111.10 g/mol
Identifiers
CAS Registry Number
3061-65-2
SMILES
C=C(C#N)OC(C)=O
InChI Key
LFSHREXVLSTLFB-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO2/c1-4(3-6)8-5(2)7/h1H2,2H3
Names and Synonyms
- 2-(Acetyloxy)-2-Propenenitrile Synonym
- 2-Propenenitrile, 2-(acetyloxy)- Synonym
- Acrylonitrile, 2-hydroxy-, acetate (ester) Synonym
- Acrylonitrile, 2-hydroxy-, acetate Synonym
- 2-(Acetyloxy)-2-propenenitrile Synonym
- Acetic acid, 1-cyanovinyl ester Synonym
- α-Acetoxyacrylonitrile Synonym
- 2-Acetoxyacrylonitrile Synonym
- α-Cyanovinyl acetate Synonym
- 1-Cyanovinyl acetate Synonym
- 2-Acetoxypropenenitrile Synonym
- 1-Cyanoethenyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.10 g/mol | CAS Common Chemistry |
| 111.09999999999998 g/mol | RDKit | |
| 111.1 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.063 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC(OC(=O)C)=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO2/c1-4(3-6)8-5(2)7/h1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LFSHREXVLSTLFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Acetyloxy)-2-propenenitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.089999999999996 Ų | RDKit |
| 50.09 Ų | RDKit | |
| LogP | 0.5867799999999999 | RDKit |
| 0.5868 | RDKit | |
| Molar Refractivity | 26.518999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 111.0320284 g/mol | RDKit |
| Boiling Point | 104-107 °C @ 100 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 111.10 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO2.
