Back to Search
Molecule
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
Identifiers
CAS Registry Number
22464-99-9
SMILES
CCCCC(CC)C(=O)O.[Zr]
InChI Key
HBHXRPHNNKAWQL-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2.Zr/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);
Names and Synonyms
- Hexanoic Acid, 2-Ethyl-, Zirconium Salt (1:?) Systematic Name
- Hexanoic acid, 2-ethyl-, zirconium salt (1:?) Synonym
- Hexanoic acid, 2-ethyl-, zirconium salt Synonym
- Zirconium 2-ethylhexanoate Synonym
- Zirconium Hex-Cem Synonym
- Octope Zr Synonym
- Octa-Soligen Zirconium 10 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.44 g/mol | CAS Common Chemistry |
| 235.438 g/mol | RDKit | |
| 239.47 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 234.019734152 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 = 235.44 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
