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Monocalcium Aluminate
CAS: 12042-68-1 | AlCaO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12042-68-1
Molecular Formula:
AlCaO
Molecular Weight:
83.059 g/mol
Names and Synonyms:
Monocalcium Aluminate
Synonym
Aluminum calcium oxide (Al2CaO4)
Synonym
Aluminum calcium oxide (CaAl2O4)
Synonym
Calcium aluminate (CaAl2O4)
Synonym
Aluminate (AlO21-), calcium (2:1)
Synonym
Calcium aluminate (Ca(AlO2)2)
Synonym
Calcium aluminum oxide (CaAl2O4)
Synonym
Monocalcium aluminate
Synonym
CA (cement component)
Synonym
Dialuminum calcium oxide
Synonym
Aluminate (Al2O42-), calcium (1:1)
Synonym
CA
Synonym
Alcoa CA 25
Synonym
Al2O3CaO
Synonym
Identifiers:
SMILES:
[Al].[Ca].[O]
InChI:
InChI=1S/Al.Ca.O
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.059 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 82.93904423000001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 28.5 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.8804000000000001 | RDKit |
| molecular_mass | 83.06 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Monocalcium_aluminate None | Legacy Database |
| cas-canonical-smile | [O].[Al].[Ca] None | Legacy Database |
| cas-inchi | InChI=1S/Al.Ca.O None | Legacy Database |
| cas-inchi-key | InChIKey=OHQCCKBBIVSGHG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Aluminum calcium oxide (Al2CaO4) None | Legacy Database |
| wikipedia-name | Monocalcium aluminate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 12.1945 | RDKit |