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1,2,3,4-Butanetetracarboxylic Dianhydride
CAS: 4534-73-0 | C8H6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4534-73-0
Molecular Formula:
C8H6O6
Molecular Mass:
198.13 g/mol
Names and Synonyms:
1,2,3,4-Butanetetracarboxylic Dianhydride
[3,3′-Bifuran]-2,2′,5,5′-tetrone, tetrahydro-
1,2,3,4-Butanetetracarboxylic 1,2:3,4-dianhydride
Tetrahydro[3,3′-bifuran]-2,2′,5,5′-tetrone
1,2,3,4-Butanetetracarboxylic acid dianhydride
1,2,3,4-Butanetetracarboxylic dianhydride
Rikacid BT 100
BT 100
Identifiers:
SMILES:
O=C1CC(C2CC(=O)OC2=O)C(=O)O1
InChI:
InChI=1S/C8H6O6/c9-5-1-3(7(11)13-5)4-2-6(10)14-8(4)12/h3-4H,1-2H2
Key Properties
Melting Point
242-243.5 °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 | 198.13 g/mol | CAS Common Chemistry |
| 198.12999999999997 g/mol | RDKit | |
| 198.01643791200001 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 |
| LogP | -0.8342 | RDKit |
| Molar Refractivity | 38.41200000000001 | RDKit |
