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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 Mass:
100.12 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
Key Properties
Boiling Point
112-116 °C
CAS Common Chemistry
Density
0.96 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 | 100.12 g/mol | CAS Common Chemistry |
| 100.117 g/mol | RDKit | |
| 100.052429496 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9581 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 112-116 °C | CAS Common Chemistry |
| Canonical SMILES | O1CCOC1C=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-2-5-6-3-4-7-5/h2,5H,1,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KKBHSBATGOQADJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethenyl-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 0.5453 | RDKit |
| Molar Refractivity | 25.88899999999999 | RDKit |
