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Molecule
Propanoic Acid, Zirconium Salt (1:?)
CAS: 84057-80-7 · C3H6O2Zr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84057-80-7
- Molecular Formula
- C3H6O2Zr
- Molecular Mass
- 165.30 g/mol
Identifiers
CAS Registry Number
84057-80-7
SMILES
CCC(=O)O.[Zr]
InChI Key
UADUAXMDVVGCGW-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O2.Zr/c1-2-3(4)5;/h2H2,1H3,(H,4,5);
Names and Synonyms
- Propanoic Acid, Zirconium Salt (1:?) Systematic Name
- Propanoic acid, zirconium salt (1:?) Synonym
- Propanoic acid, zirconium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.30 g/mol | CAS Common Chemistry |
| 165.303 g/mol | RDKit | |
| 169.335 g/mol | chempirical lib | |
| Canonical SMILES | [Zr].O=C(O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O2.Zr/c1-2-3(4)5;/h2H2,1H3,(H,4,5); | CAS Common Chemistry |
| InChI Key | InChIKey=UADUAXMDVVGCGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanoic acid, zirconium salt (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.4785 | RDKit |
| Molar Refractivity | 17.9268 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 163.94148383200002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 165.30 g/mol. Edit any field — others recompute live.
