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4,4-Dimethyl-3,5,8-Trioxabicyclo[5.1.0]Octane
CAS: 57280-22-5 | C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57280-22-5
Molecular Formula:
C7H12O3
Molecular Weight:
144.17 g/mol
Names and Synonyms:
4,4-Dimethyl-3,5,8-Trioxabicyclo[5.1.0]Octane
3,5,8-Trioxabicyclo[5.1.0]octane, 4,4-dimethyl-
4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
Identifiers:
SMILES:
CC1(C)OCC2OC2CO1
InChI:
InChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.17 g/mol | Legacy Database |
| cas-boiling-point | 86 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O1CC2OC2COC1(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GEKNCWQQNMEIMS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane None | Legacy Database |
| LogP | 0.5367 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.17 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.99 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.64399999999999 | RDKit |
