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Molecule
D-Arabinonic Acid, Calcium Salt (2:1)
CAS: 22373-09-7 · C5H10CaO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22373-09-7
- Molecular Formula
- C5H10CaO6
- Molecular Mass
- 206.21 g/mol
Identifiers
CAS Registry Number
22373-09-7
SMILES
O=C(O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca]
InChI Key
RMGJOMGLQFWXSQ-PSRPMNHMSA-N
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
Names and Synonyms
- D-Arabinonic Acid, Calcium Salt (2:1) Systematic Name
- D-Arabinonic acid, calcium salt (2:1) Synonym
- Arabinonic acid, calcium salt (2:1), D- Synonym
- NSC 224305 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.21 g/mol | CAS Common Chemistry |
| 206.207 g/mol | RDKit | |
| 208.223 g/mol | chempirical lib | |
| 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 |
| 118.22 Ų | RDKit | |
| LogP | -3.2348000000000003 | RDKit |
| -3.2348 | RDKit | |
| Molar Refractivity | 38.49600000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 206.01032901999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 206.21 g/mol. Edit any field — others recompute live.
