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Molecule
1,8,8-Trimethyl-3-Oxabicyclo[3.2.1]Octane-2,4-Dione
CAS: 76-32-4 · C10H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76-32-4
- Molecular Formula
- C10H14O3
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
76-32-4
SMILES
CC12CCC(C(=O)OC1=O)C2(C)C
InChI Key
VFZDNKRDYPTSTP-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O3/c1-9(2)6-4-5-10(9,3)8(12)13-7(6)11/h6H,4-5H2,1-3H3
Names and Synonyms
- 1,8,8-Trimethyl-3-Oxabicyclo[3.2.1]Octane-2,4-Dione Systematic Name
- DL-Camphoric anhydride Synonym
- 3-Oxabicyclo[3.2.1]octane-2,4-dione, 1,8,8-trimethyl- Synonym
- Camphoric anhydride Synonym
- 1,8,8-Trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione Synonym
- (±)-Camphoric anhydride Synonym
- dl-Camphoric anhydride Synonym
- NSC 4559 Synonym
- NSC 60293 Synonym
- NSC 657821 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.21899999999997 g/mol | RDKit | |
| 182.219 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2(C)CCC1C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O3/c1-9(2)6-4-5-10(9,3)8(12)13-7(6)11/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VFZDNKRDYPTSTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-219 °C | CAS Common Chemistry |
| Name | 1,8,8-Trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.5123 | RDKit |
| Molar Refractivity | 45.71100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 182.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 182.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O3.
