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Molecule
3,6-Dioxabicyclo[3.1.0]Hexane
CAS: 285-69-8 · C4H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 285-69-8
- Molecular Formula
- C4H6O2
- Molecular Mass
- 86.09 g/mol
Identifiers
CAS Registry Number
285-69-8
SMILES
C1OCC2OC12
InChI Key
AIUTZIYTEUMXGG-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O2/c1-3-4(6-3)2-5-1/h3-4H,1-2H2
Names and Synonyms
- 3,6-Dioxabicyclo[3.1.0]Hexane Systematic Name
- 3,6-Dioxabicyclo[3.1.0]hexane Synonym
- Furan, 3,4-epoxytetrahydro- Synonym
- 3,4-Epoxytetrahydrofuran Synonym
- NSC 196231 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.09 g/mol | CAS Common Chemistry |
| 86.08999999999999 g/mol | RDKit | |
| Boiling Point | 143-144 °C | CAS Common Chemistry |
| Canonical SMILES | O1CC2OC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2/c1-3-4(6-3)2-5-1/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AIUTZIYTEUMXGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,6-Dioxabicyclo[3.1.0]hexane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 21.759999999999998 Ų | RDKit |
| 21.76 Ų | RDKit | |
| LogP | -0.21599999999999997 | RDKit |
| -0.216 | RDKit | |
| Molar Refractivity | 19.479999999999997 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 86.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 86.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O2.
