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Vinylethylene Carbonate
CAS: 4427-96-7 | C5H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4427-96-7
Molecular Formula:
C5H6O3
Molecular Mass:
114.10 g/mol
Names and Synonyms:
Vinylethylene Carbonate
1,3-Dioxolan-2-one, 4-ethenyl-
Carbonic acid, cyclic vinylethylene ester
4-Ethenyl-1,3-dioxolan-2-one
Vinylethylene carbonate
4-Vinyl-1,3-dioxolan-2-one
4-Vinylethylene carbonate
4-Ethenyl-4,5-dihydro-1,3-dioxol-2-one
Identifiers:
SMILES:
C=CC1COC(=O)O1
InChI:
InChI=1S/C5H6O3/c1-2-4-3-7-5(6)8-4/h2,4H,1,3H2
Key Properties
Boiling Point
123 °C @ Press: 14 Torr
CAS Common Chemistry
Density
1.18 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 | 114.10 g/mol | CAS Common Chemistry |
| 114.09999999999998 g/mol | RDKit | |
| 114.031694052 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.183 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 123 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC(O1)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O3/c1-2-4-3-7-5(6)8-4/h2,4H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BJWMSGRKJIOCNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vinylethylene carbonate | 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 | 35.53 Ų | RDKit |
| LogP | 0.7078 | RDKit |
| Molar Refractivity | 26.41799999999999 | RDKit |
