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Hexanoic Acid, 2-Ethyl-, Zirconium Salt (1:?)
CAS: 22464-99-9 | C8H16O2Zr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22464-99-9
Molecular Formula:
C8H16O2Zr
Molecular Mass:
235.44 g/mol
Names and Synonyms:
Hexanoic Acid, 2-Ethyl-, Zirconium Salt (1:?)
Hexanoic acid, 2-ethyl-, zirconium salt (1:?)
Hexanoic acid, 2-ethyl-, zirconium salt
Zirconium 2-ethylhexanoate
Zirconium Hex-Cem
Octope Zr
Octa-Soligen Zirconium 10
Identifiers:
SMILES:
CCCCC(CC)C(=O)O.[Zr]
InChI:
InChI=1S/C8H16O2.Zr/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);
Key Properties
Density
1.27 g/cm³
CAS Common Chemistry
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 | 235.44 g/mol | CAS Common Chemistry |
| 235.438 g/mol | RDKit | |
| 234.019734152 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.270 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Zr].O=C(O)C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2.Zr/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=HBHXRPHNNKAWQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanoic acid, 2-ethyl-, zirconium salt (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.2849 | RDKit |
| Molar Refractivity | 40.9418 | RDKit |
