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Molecule
Calcium Fumarate
CAS: 19855-56-2 · C4H4CaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19855-56-2
- Molecular Formula
- C4H4CaO4
- Molecular Mass
- 156.15 g/mol
Identifiers
CAS Registry Number
19855-56-2
SMILES
O=C(O)/C=C/C(=O)O.[Ca]
InChI Key
XJUWMMYUOLYYJE-TYYBGVCCSA-N
InChI
InChI=1S/C4H4O4.Ca/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/b2-1+;
Names and Synonyms
- Calcium Fumarate Common Name
- 2-Butenedioic acid (2E)-, calcium salt (1:1) Synonym
- Fumaric acid, calcium salt (1:1) Synonym
- 2-Butenedioic acid (E)-, calcium salt (1:1) Synonym
- Calcium fumarate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.15 g/mol | CAS Common Chemistry |
| 156.14999999999998 g/mol | RDKit | |
| 158.166 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_fumarate | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=C(O)C=CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O4.Ca/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/b2-1+; | CAS Common Chemistry |
| InChI Key | InChIKey=XJUWMMYUOLYYJE-TYYBGVCCSA-N | CAS Common Chemistry |
| Name | 2-Butenedioic acid (2E)-, calcium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | -0.6689999999999998 | RDKit |
| -0.669 | RDKit | |
| Molar Refractivity | 30.16559999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.97354958800003 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 = 156.15 g/mol. Edit any field — others recompute live.
