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Calcium Sulfate Dihydrate
CAS: 10101-41-4 | H6CaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10101-41-4
Molecular Formula:
H6CaO6S
Molecular Mass:
174.19 g/mol
Names and Synonyms:
Calcium Sulfate Dihydrate
Sulfuric acid, calcium salt, hydrate (1:1:2)
Sulfuric acid, calcium salt (1:1), dihydrate
Annaline
Calcium sulfate dihydrate
Mineral White
Calcium sulfate (CaSO4) dihydrate
Calcium sulfate (1:1) dihydrate
Compactrol
Calcium sulfate dihydrate (CaSO4.2H2O)
Gypsum dihydrate
Calcigen
Identifiers:
SMILES:
O.O.O=S(=O)(O)O.[Ca]
InChI:
InChI=1S/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2
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 | 174.19 g/mol | CAS Common Chemistry |
| 174.187 g/mol | RDKit | |
| 173.951099892 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=S(=O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SYBAEPIGGIQOHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium sulfate dihydrate | 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 | -2.683 | RDKit |
| Molar Refractivity | 27.159 | RDKit |
