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Molecule
Calcium L-Threonate
CAS: 70753-61-6 · C4H8CaO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70753-61-6
- Molecular Formula
- C4H8CaO5
- Molecular Mass
- 176.18 g/mol
Identifiers
CAS Registry Number
70753-61-6
SMILES
O=C(O)[C@H](O)[C@@H](O)CO.[Ca]
InChI Key
IMYZCYXTVFOXAQ-LJUKVTEVSA-N
InChI
InChI=1S/C4H8O5.Ca/c5-1-2(6)3(7)4(8)9;/h2-3,5-7H,1H2,(H,8,9);/t2-,3+;/m0./s1
Names and Synonyms
- Calcium L-Threonate Common Name
- Butanoic acid, 2,3,4-trihydroxy-, calcium salt (2:1), (2R,3S)- Synonym
- Butanoic acid, 2,3,4-trihydroxy-, calcium salt (2:1), [R-(R*,S*)]- Synonym
- Calcium L-threonate Synonym
- Calcium (2R,3S)-2,3,4-trihydroxybutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.18 g/mol | CAS Common Chemistry |
| 176.181 g/mol | RDKit | |
| 178.197 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O5.Ca/c5-1-2(6)3(7)4(8)9;/h2-3,5-7H,1H2,(H,8,9);/t2-,3+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IMYZCYXTVFOXAQ-LJUKVTEVSA-N | CAS Common Chemistry |
| Name | Calcium L-threonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| LogP | -2.5957000000000003 | RDKit |
| -2.5957 | RDKit | |
| Molar Refractivity | 32.4892 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 175.999764336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 176.18 g/mol. Edit any field — others recompute live.
