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D-Arabinonic Acid, Calcium Salt (2:1)
CAS: 22373-09-7 | C5H10CaO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22373-09-7
Molecular Formula:
C5H10CaO6
Molecular Mass:
206.21 g/mol
Names and Synonyms:
D-Arabinonic Acid, Calcium Salt (2:1)
D-Arabinonic acid, calcium salt (2:1)
Arabinonic acid, calcium salt (2:1), D-
NSC 224305
Identifiers:
SMILES:
O=C(O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca]
InChI:
InChI=1S/C5H10O6.Ca/c6-1-2(7)3(8)4(9)5(10)11;/h2-4,6-9H,1H2,(H,10,11);/t2-,3-,4+;/m1./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 | 206.21 g/mol | CAS Common Chemistry |
| 206.207 g/mol | RDKit | |
| 206.01032901999997 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=C(O)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O6.Ca/c6-1-2(7)3(8)4(9)5(10)11;/h2-4,6-9H,1H2,(H,10,11);/t2-,3-,4+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RMGJOMGLQFWXSQ-PSRPMNHMSA-N | CAS Common Chemistry |
| Name | D-Arabinonic acid, calcium salt (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 118.22000000000001 Ų | RDKit |
| LogP | -3.2348000000000003 | RDKit |
| Molar Refractivity | 38.49600000000001 | RDKit |
