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Molecule
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 Mass
- 83.06 g/mol
Identifiers
CAS Registry Number
12042-68-1
SMILES
[Al].[Ca].[O]
InChI Key
OHQCCKBBIVSGHG-UHFFFAOYSA-N
InChI
InChI=1S/Al.Ca.O
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.06 g/mol | CAS Common Chemistry |
| 83.059 g/mol | RDKit | |
| 90.115 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Monocalcium_aluminate | CAS Common Chemistry |
| Canonical SMILES | [O].[Al].[Ca] | CAS Common Chemistry |
| InChI | InChI=1S/Al.Ca.O | CAS Common Chemistry |
| InChI Key | InChIKey=OHQCCKBBIVSGHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aluminum calcium oxide (Al2CaO4) | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 28.5 Ų | RDKit |
| LogP | -0.8804000000000001 | RDKit |
| -0.8804 | RDKit | |
| Molar Refractivity | 12.1945 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 82.93904423000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 83.06 g/mol. Edit any field — others recompute live.
