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Molecule
Calcium Titanate
CAS: 12049-50-2 · CaOTi
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12049-50-2
- Molecular Formula
- CaOTi
- Molecular Mass
- 103.94 g/mol
Identifiers
CAS Registry Number
12049-50-2
SMILES
[Ca].[O].[Ti]
InChI Key
IGQBDCFVMKSNOA-UHFFFAOYSA-N
InChI
InChI=1S/Ca.O.Ti
Names and Synonyms
- Calcium Titanate Synonym
- Calcium titanium oxide (CaTiO3) Synonym
- Titanate (TiO32-), calcium (1:1) Synonym
- Titanium calcium oxide (TiCaO3) Synonym
- Calcium titanate Synonym
- Calcium titanate (CaTiO3) Synonym
- Calcium titanium trioxide Synonym
- Calcium titanium oxide (CaO3Ti) Synonym
- CT Synonym
- RC 17 Synonym
- Calcium titanium oxide Synonym
- SCK Synonym
- CT (oxide) Synonym
- CT-GA Synonym
- CT-WA Synonym
- CT-D 50 Synonym
- CT 301 Synonym
- SC 110 Synonym
- CT 411 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.94 g/mol | CAS Common Chemistry |
| 103.944 g/mol | RDKit | |
| 109.992 g/mol | chempirical lib | |
| Density | 4.02 g/cm³ | CAS Common Chemistry |
| 4.02 g/cm3 @ Temp: Room temp | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_titanate | CAS Common Chemistry |
| Canonical SMILES | [O].[Ca].[Ti] | CAS Common Chemistry |
| InChI | InChI=1S/Ca.O.Ti | CAS Common Chemistry |
| InChI Key | InChIKey=IGQBDCFVMKSNOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium titanate | 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 | -0.5021 | RDKit |
| Molar Refractivity | 6.440499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 103.9054519 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
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MW = 103.94 g/mol; density = 4.020 g/mL. Edit any field — others recompute live.
