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Molecule
3-Butene-1,2,3-Tricarboxylic Acid
CAS: 26326-05-6 · C7H8O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26326-05-6
- Molecular Formula
- C7H8O6
- Molecular Mass
- 188.14 g/mol
Identifiers
CAS Registry Number
26326-05-6
SMILES
C=C(C(=O)O)C(CC(=O)O)C(=O)O
InChI Key
WOZHZOLFFPSEAM-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)
Names and Synonyms
- 3-Butene-1,2,3-Tricarboxylic Acid Synonym
- 3-Butene-1,2,3-tricarboxylic acid Synonym
- 1-Butene-2,3,4-tricarboxylic acid Synonym
- Butene-2,3,4-tricarboxylic acid Synonym
- 1-Methylidenepropane-1,2,3-tricarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.14 g/mol | CAS Common Chemistry |
| 188.135 g/mol | RDKit | |
| Boiling Point | 101 °C @ Press: 3 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=C)C(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=WOZHZOLFFPSEAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Butene-1,2,3-tricarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.89999999999999 Ų | RDKit |
| 111.9 Ų | RDKit | |
| LogP | -0.19730000000000014 | RDKit |
| -0.1973 | RDKit | |
| Molar Refractivity | 40.154399999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 188.032087976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
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0 ppm
| 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 = 188.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O6.
