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Ethanedioic Acid Hydrate (1:2)
CAS: 6153-56-6 | C2H6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6153-56-6
Molecular Formula:
C2H6O6
Molecular Mass:
126.06 g/mol
Names and Synonyms:
Ethanedioic Acid Hydrate (1:2)
Ethanedioic acid, hydrate (1:2)
Oxalic acid, dihydrate
Ethanedioic acid, dihydrate
Ethanedioic acid hydrate (1:2)
Oxybee
Dany's BienenWohl
Identifiers:
SMILES:
O.O.O=C(O)C(=O)O
InChI:
InChI=1S/C2H2O4.2H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H2
Key Properties
Melting Point
102 °C
CAS Common Chemistry
Density
1.03 g/cm³
CAS Common Chemistry
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 | 126.06 g/mol | CAS Common Chemistry |
| 126.06399999999998 g/mol | RDKit | |
| 126.016437912 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0318 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C2H2O4.2H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GEVPUGOOGXGPIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | Ethanedioic acid hydrate (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 137.6 Ų | RDKit |
| LogP | -2.4938000000000002 | RDKit |
| Molar Refractivity | 22.4992 | RDKit |
