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Molecule
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
Identifiers
CAS Registry Number
1703-58-8
SMILES
O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChI Key
GGAUUQHSCNMCAU-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,2,3,4-Butanetetracarboxylic Acid Systematic Name
- 1,2,3,4-Butanetetracarboxylic acid Synonym
- Butanetetracarboxylic acid Synonym
- 1,2,3,4-Tetracarboxybutane Synonym
- TCB Synonym
- BTCA Synonym
- Rikacid BTW Synonym
- NSC 21371 Synonym
- 3,4-Dicarboxyhexanedioic acid Synonym
- Crosslink RB 120 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.16 g/mol | CAS Common Chemistry |
| 234.15999999999997 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 |
| -0.6626 | RDKit | |
| Molar Refractivity | 46.757200000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 234.03756728000002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 234.16 g/mol. Edit any field — others recompute live.
