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1,2,3,4-Butanetetracarboxylic Acid
CAS: 1703-58-8 | C8H10O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1703-58-8
Molecular Formula:
C8H10O8
Molecular Mass:
234.16 g/mol
Names and Synonyms:
1,2,3,4-Butanetetracarboxylic Acid
1,2,3,4-Butanetetracarboxylic acid
Butanetetracarboxylic acid
1,2,3,4-Tetracarboxybutane
TCB
BTCA
Rikacid BTW
NSC 21371
3,4-Dicarboxyhexanedioic acid
Crosslink RB 120
Identifiers:
SMILES:
O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChI:
InChI=1S/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
Key Properties
Melting Point
232 °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 | 234.16 g/mol | CAS Common Chemistry |
| 234.15999999999997 g/mol | RDKit | |
| 234.03756728000002 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C(=O)O)C(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GGAUUQHSCNMCAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232 °C | CAS Common Chemistry |
| Name | 1,2,3,4-Butanetetracarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 149.2 Ų | RDKit |
| LogP | -0.6626000000000003 | RDKit |
| Molar Refractivity | 46.757200000000005 | RDKit |
