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Molecule
Calcium Tartrate
CAS: 3164-34-9 · C4H6CaO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3164-34-9
- Molecular Formula
- C4H6CaO6
- Molecular Mass
- 190.16 g/mol
Identifiers
CAS Registry Number
3164-34-9
SMILES
O=C(O)[C@H](O)[C@@H](O)C(=O)O.[Ca]
InChI Key
XTHSXAWAKVEMHZ-ZVGUSBNCSA-N
InChI
InChI=1S/C4H6O6.Ca/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
- Calcium Tartrate Common Name
- Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, calcium salt (1:1) Synonym
- Tartaric acid, calcium salt (1:1) Synonym
- Calcium tartrate Synonym
- Butanedioic acid, 2,3-dihydroxy- [R-(R*,R*)]-, calcium salt (1:1) Synonym
- Calcium L-tartrate Synonym
- Calcium tartrate (1:1) Synonym
- Calcium L-(+)-tartrate (1:1) Synonym
- Calcium d-tartrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.16 g/mol | CAS Common Chemistry |
| 190.164 g/mol | RDKit | |
| 192.18 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_tartrate | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=C(O)C(O)C(O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O6.Ca/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=XTHSXAWAKVEMHZ-ZVGUSBNCSA-N | CAS Common Chemistry |
| Name | Calcium tartrate | CAS Common Chemistry |
| 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 | 189.97902889199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 190.16 g/mol. Edit any field — others recompute live.
