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6,6-Dimethyl-3-Oxabicyclo[3.1.0]Hexane-2,4-Dione
CAS: 67911-21-1 | C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67911-21-1
Molecular Formula:
C7H8O3
Molecular Weight:
140.138 g/mol
Names and Synonyms:
6,6-Dimethyl-3-Oxabicyclo[3.1.0]Hexane-2,4-Dione
3-Oxabicyclo[3.1.0]hexane-2,4-dione, 6,6-dimethyl-
6,6-Dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
Caronic anhydride
cis-Caronic anhydride
Identifiers:
SMILES:
CC1(C)C2C(=O)OC(=O)C21
InChI:
InChI=1S/C7H8O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-4H,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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.138 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.047344116 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 | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.34199999999999997 | RDKit |
| molecular_mass | 140.14 g/mol | Legacy Database |
| cas-boiling-point | 143 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(=O)C2C1C2(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QKAHKEDLPBJLFD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 56 °C None | Legacy Database |
| cas-name | 6,6-Dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.859999999999985 | RDKit |
