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Calcium L-Threonate
CAS: 70753-61-6 | C4H8CaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70753-61-6
Molecular Formula:
C4H8CaO5
Molecular Mass:
176.18 g/mol
Names and Synonyms:
Calcium L-Threonate
Butanoic acid, 2,3,4-trihydroxy-, calcium salt (2:1), (2R,3S)-
Butanoic acid, 2,3,4-trihydroxy-, calcium salt (2:1), [R-(R*,S*)]-
Calcium L-threonate
Calcium (2R,3S)-2,3,4-trihydroxybutanoate
Identifiers:
SMILES:
O=C(O)[C@H](O)[C@@H](O)CO.[Ca]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.18 g/mol | CAS Common Chemistry |
| 176.181 g/mol | RDKit | |
| 175.999764336 g/mol | RDKit | |
| 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 |
| LogP | -2.5957000000000003 | RDKit |
| Molar Refractivity | 32.4892 | RDKit |
