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Molecule
1,2,3,4-Butanetetracarboxylic Dianhydride
CAS: 4534-73-0 · C8H6O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4534-73-0
- Molecular Formula
- C8H6O6
- Molecular Mass
- 198.13 g/mol
Identifiers
CAS Registry Number
4534-73-0
SMILES
O=C1CC(C2CC(=O)OC2=O)C(=O)O1
InChI Key
OLQWMCSSZKNOLQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O6/c9-5-1-3(7(11)13-5)4-2-6(10)14-8(4)12/h3-4H,1-2H2
Names and Synonyms
- 1,2,3,4-Butanetetracarboxylic Dianhydride Systematic Name
- [3,3′-Bifuran]-2,2′,5,5′-tetrone, tetrahydro- Synonym
- 1,2,3,4-Butanetetracarboxylic 1,2:3,4-dianhydride Synonym
- Tetrahydro[3,3′-bifuran]-2,2′,5,5′-tetrone Synonym
- 1,2,3,4-Butanetetracarboxylic acid dianhydride Synonym
- 1,2,3,4-Butanetetracarboxylic dianhydride Synonym
- Rikacid BT 100 Synonym
- BT 100 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.13 g/mol | CAS Common Chemistry |
| 198.12999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(C1)C2C(=O)OC(=O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O6/c9-5-1-3(7(11)13-5)4-2-6(10)14-8(4)12/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OLQWMCSSZKNOLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242-243.5 °C | CAS Common Chemistry |
| Name | 1,2,3,4-Butanetetracarboxylic dianhydride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| 86.74 Ų | RDKit | |
| LogP | -0.8342 | RDKit |
| Molar Refractivity | 38.41200000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 198.01643791200001 g/mol | RDKit |
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 = 198.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O6.
