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Molecule
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
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Basic Information
- CAS Registry Number
- 1719-83-1
- Molecular Formula
- C12H8O6
- Molecular Mass
- 248.19 g/mol
Identifiers
CAS Registry Number
1719-83-1
SMILES
O=C1OC(=O)C2C3C=CC(C12)C1C(=O)OC(=O)C31
InChI Key
XLOGCGOPKPCECW-UHFFFAOYSA-N
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
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 Synonym
- 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- Synonym
- Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic 2,3:5,6-dianhydride Synonym
- 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 Synonym
- Bicyclooctenetetracarboxylic dianhydride Synonym
- Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic dianhydride Synonym
- Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic anhydride Synonym
- BTA Synonym
- Bicyclo[2.2.2]octane-7-ene-2,3,5,6-tetracarboxylic dianhydride Synonym
- Bicyclo[2.2.2]oct-7-ene-2,3,5,8-tetracarboxylic dianhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.19 g/mol | CAS Common Chemistry |
| 248.18999999999997 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 |
| 86.74 Ų | RDKit | |
| LogP | -0.5662000000000003 | RDKit |
| -0.5662 | RDKit | |
| Molar Refractivity | 52.27800000000001 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 248.03208797599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 248.19 g/mol. Edit any field — others recompute live.
