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1,8,8-Trimethyl-3-Oxabicyclo[3.2.1]Octane-2,4-Dione
CAS: 76-32-4 | C10H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76-32-4
Molecular Formula:
C10H14O3
Molecular Mass:
182.22 g/mol
Names and Synonyms:
1,8,8-Trimethyl-3-Oxabicyclo[3.2.1]Octane-2,4-Dione
3-Oxabicyclo[3.2.1]octane-2,4-dione, 1,8,8-trimethyl-
Camphoric anhydride
1,8,8-Trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
(±)-Camphoric anhydride
dl-Camphoric anhydride
DL-Camphoric anhydride
NSC 4559
NSC 60293
NSC 657821
Identifiers:
SMILES:
CC12CCC(C(=O)OC1=O)C2(C)C
InChI:
InChI=1S/C10H14O3/c1-9(2)6-4-5-10(9,3)8(12)13-7(6)11/h6H,4-5H2,1-3H3
Key Properties
Melting Point
218-219 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.21899999999997 g/mol | RDKit | |
| 182.094294308 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 |
| LogP | 1.5123 | RDKit |
| Molar Refractivity | 45.71100000000002 | RDKit |
