Back to Search
Molecule
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
Identifiers
CAS Registry Number
10101-41-4
SMILES
O.O.O=S(=O)(O)O.[Ca]
InChI Key
SYBAEPIGGIQOHW-UHFFFAOYSA-N
InChI
InChI=1S/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2
Names and Synonyms
- Calcium Sulfate Dihydrate Synonym
- Sulfuric acid, calcium salt, hydrate (1:1:2) Synonym
- Sulfuric acid, calcium salt (1:1), dihydrate Synonym
- Annaline Synonym
- Calcium sulfate dihydrate Synonym
- Mineral White Synonym
- Calcium sulfate (CaSO4) dihydrate Synonym
- Calcium sulfate (1:1) dihydrate Synonym
- Compactrol Synonym
- Calcium sulfate dihydrate (CaSO4.2H2O) Synonym
- Gypsum dihydrate Synonym
- Calcigen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.19 g/mol | CAS Common Chemistry |
| 174.187 g/mol | RDKit | |
| 176.196 g/mol | chempirical lib | |
| 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 |
| 125.06 Ų | chempirical lib | |
| LogP | -2.683 | RDKit |
| Molar Refractivity | 27.159 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.951099892 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
Convert
Quick conversion
MW = 174.19 g/mol. Edit any field — others recompute live.
