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2-Ethenyl-1,3-Dioxolane
CAS: 3984-22-3 | C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3984-22-3
Molecular Formula:
C5H8O2
Molecular Weight:
100.117 g/mol
Names and Synonyms:
2-Ethenyl-1,3-Dioxolane
1,3-Dioxolane, 2-ethenyl-
1,3-Dioxolane, 2-vinyl-
2-Ethenyl-1,3-dioxolane
2-Vinyl-1,3-dioxolane
Acrolein ethylene acetal
Acrolein ethylene ketal
Identifiers:
SMILES:
C=CC1OCCO1
InChI:
InChI=1S/C5H8O2/c1-2-5-6-3-4-7-5/h2,5H,1,3-4H2
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 |
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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 | 100.117 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 18.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5453 | RDKit |
| molecular_mass | 100.12 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 112-116 °C None | Legacy Database |
| cas-canonical-smile | O1CCOC1C=C None | Legacy Database |
| cas-density | 0.9581 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O2/c1-2-5-6-3-4-7-5/h2,5H,1,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KKBHSBATGOQADJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Ethenyl-1,3-dioxolane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.88899999999999 | RDKit |
