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Molecule
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 Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
67911-21-1
SMILES
CC1(C)C2C(=O)OC(=O)C21
InChI Key
QKAHKEDLPBJLFD-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-4H,1-2H3
Names and Synonyms
- 6,6-Dimethyl-3-Oxabicyclo[3.1.0]Hexane-2,4-Dione Synonym
- 3-Oxabicyclo[3.1.0]hexane-2,4-dione, 6,6-dimethyl- Synonym
- 6,6-Dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione Synonym
- Caronic anhydride Synonym
- cis-Caronic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.138 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2C1C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKAHKEDLPBJLFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 6,6-Dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione | 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 | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.34199999999999997 | RDKit |
| 0.342 | RDKit | |
| Molar Refractivity | 31.859999999999985 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 140.047344116 g/mol | RDKit |
| Boiling Point | 143 °C @ 20 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 = 140.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O3.
