Back to Search
Molecule
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
Identifiers
CAS Registry Number
3983-19-5
SMILES
O=C(O)O.[Ca]
InChI Key
FYHXNYLLNIKZMR-UHFFFAOYSA-N
InChI
InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);
Names and Synonyms
- Calcium Bicarbonate Synonym
- Carbonic acid, calcium salt (2:1) Synonym
- Calcium bicarbonate Synonym
- Calcium hydrogen carbonate Synonym
- Calcium carbonate (Ca(HCO3)2) Synonym
- Calcium hydrogen carbonate (Ca(HCO3)2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.10 g/mol | CAS Common Chemistry |
| 102.102 g/mol | RDKit | |
| 104.118 g/mol | chempirical lib | |
| 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 |
| -0.1584 | RDKit | |
| Molar Refractivity | 16.4076 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 101.962984904 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 = 102.10 g/mol. Edit any field — others recompute live.
