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Molecule
4,4-Dimethyl-3,5,8-Trioxabicyclo[5.1.0]Octane
CAS: 57280-22-5 · C7H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57280-22-5
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
57280-22-5
SMILES
CC1(C)OCC2OC2CO1
InChI Key
GEKNCWQQNMEIMS-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 4,4-Dimethyl-3,5,8-Trioxabicyclo[5.1.0]Octane Synonym
- 3,5,8-Trioxabicyclo[5.1.0]octane, 4,4-dimethyl- Synonym
- 4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| Canonical SMILES | O1CC2OC2COC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GEKNCWQQNMEIMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 30.99 Ų | RDKit |
| LogP | 0.5367 | RDKit |
| Molar Refractivity | 34.64399999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 144.078644244 g/mol | RDKit |
| Boiling Point | 86 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 144.17 g/mol. Edit any field — others recompute live.
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