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3A,4,4A,7A,8,8A-Hexahydro-4,8-Etheno-1H,3H-Benzo[1,2-C:4,5-C′]Difuran-1,3,5,7-Tetrone
CAS: 1719-83-1 | C12H8O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1719-83-1
Molecular Formula:
C12H8O6
Molecular Mass:
248.19 g/mol
Names and Synonyms:
3A,4,4A,7A,8,8A-Hexahydro-4,8-Etheno-1H,3H-Benzo[1,2-C:4,5-C′]Difuran-1,3,5,7-Tetrone
4,8-Etheno-1H,3H-benzo[1,2-c:4,5-c′]difuran-1,3,5,7-tetrone, 3a,4,4a,7a,8,8a-hexahydro-
Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic 2,3:5,6-dianhydride
3a,4,4a,7a,8,8a-Hexahydro-4,8-etheno-1H,3H-benzo[1,2-c:4,5-c′]difuran-1,3,5,7-tetrone
Bicyclooctenetetracarboxylic dianhydride
Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic dianhydride
Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic anhydride
BTA
Bicyclo[2.2.2]octane-7-ene-2,3,5,6-tetracarboxylic dianhydride
Bicyclo[2.2.2]oct-7-ene-2,3,5,8-tetracarboxylic dianhydride
Identifiers:
SMILES:
O=C1OC(=O)C2C3C=CC(C12)C1C(=O)OC(=O)C31
InChI:
InChI=1S/C12H8O6/c13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16/h1-8H
Key Properties
Melting Point
345-346 °C (decomp)
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 | 248.19 g/mol | CAS Common Chemistry |
| 248.18999999999997 g/mol | RDKit | |
| 248.03208797599999 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2C3C=CC(C12)C4C(=O)OC(=O)C34 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8O6/c13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=XLOGCGOPKPCECW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 345-346 °C (decomp) | CAS Common Chemistry |
| Name | 3a,4,4a,7a,8,8a-Hexahydro-4,8-etheno-1H,3H-benzo[1,2-c:4,5-c′]difuran-1,3,5,7-tetrone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| LogP | -0.5662000000000003 | RDKit |
| Molar Refractivity | 52.27800000000001 | RDKit |
