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Molecule
2-Ethenyl-1,3-Dioxolane
CAS: 3984-22-3 · C5H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3984-22-3
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
3984-22-3
SMILES
C=CC1OCCO1
InChI Key
KKBHSBATGOQADJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c1-2-5-6-3-4-7-5/h2,5H,1,3-4H2
Names and Synonyms
- 2-Ethenyl-1,3-Dioxolane Synonym
- 1,3-Dioxolane, 2-ethenyl- Synonym
- 1,3-Dioxolane, 2-vinyl- Synonym
- 2-Ethenyl-1,3-dioxolane Synonym
- 2-Vinyl-1,3-dioxolane Synonym
- Acrolein ethylene acetal Synonym
- Acrolein ethylene ketal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.117 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9581 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 100.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 100.12 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
