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Calcium Bicarbonate
CAS: 3983-19-5 | CH2CaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3983-19-5
Molecular Formula:
CH2CaO3
Molecular Mass:
102.10 g/mol
Names and Synonyms:
Calcium Bicarbonate
Carbonic acid, calcium salt (2:1)
Calcium bicarbonate
Calcium hydrogen carbonate
Calcium carbonate (Ca(HCO3)2)
Calcium hydrogen carbonate (Ca(HCO3)2)
Identifiers:
SMILES:
O=C(O)O.[Ca]
InChI:
InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);
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 | 102.10 g/mol | CAS Common Chemistry |
| 102.102 g/mol | RDKit | |
| 101.962984904 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_bicarbonate | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=C(O)O | CAS Common Chemistry |
| InChI | InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=FYHXNYLLNIKZMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium bicarbonate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.15839999999999999 | RDKit |
| Molar Refractivity | 16.4076 | RDKit |
