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Molecule
Butanedioic Acid, 2,3-Dihydroxy- (2R,3R)-, Barium Salt (1:1)
CAS: 5908-81-6 · C4H6BaO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5908-81-6
- Molecular Formula
- C4H6BaO6
- Molecular Mass
- 287.414 g/mol
Identifiers
CAS Registry Number
5908-81-6
SMILES
O=C(O)[C@H](O)[C@@H](O)C(=O)O.[Ba]
InChI Key
BGARMTPAUPXOPY-ZVGUSBNCSA-N
InChI
InChI=1S/C4H6O6.Ba/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/t1-,2-;/m1./s1
Names and Synonyms
- Butanedioic Acid, 2,3-Dihydroxy- (2R,3R)-, Barium Salt (1:1) Synonym
- Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, barium salt (1:1) Synonym
- Tartaric acid, barium salt (1:1) Synonym
- Butanedioic acid, 2,3-dihydroxy- [R-(R*,R*)]-, barium salt (1:1) Synonym
- Barium tartrate Synonym
- Tartaric acid barium salt Synonym
- Barium L-(+)-tartrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | [Ba].O=C(O)C(O)C(O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O6.Ba/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/t1-,2-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BGARMTPAUPXOPY-ZVGUSBNCSA-N | CAS Common Chemistry |
| Name | Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, barium salt (1:1) | CAS Common Chemistry |
| Molecular Mass | 287.414 g/mol | RDKit |
| 287.921685112 g/mol | RDKit | |
| 289.429 g/mol | chempirical lib | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.06000000000002 Ų | RDKit |
| 115.06 Ų | RDKit | |
| LogP | -2.5033999999999996 | RDKit |
| -2.5034 | RDKit | |
| Molar Refractivity | 33.039199999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 287.41 g/mol | CAS Common Chemistry |
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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20
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 = 287.41 g/mol. Edit any field — others recompute live.
