Back to Search
9-Octadecenoic Acid (9Z)-, Zirconium(4+) Salt (4:1)
CAS: 42040-79-9 | C18H34O2Zr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42040-79-9
Molecular Formula:
C18H34O2Zr
Molecular Mass:
373.69 g/mol
Names and Synonyms:
9-Octadecenoic Acid (9Z)-, Zirconium(4+) Salt (4:1)
9-Octadecenoic acid (9Z)-, zirconium(4+) salt (4:1)
9-Octadecenoic acid (Z)-, zirconium(4+) salt
9-Octadecenoic acid (9Z)-, zirconium(4+) salt
Zirconium oleate
Zirconium tetraoleate
Identifiers:
SMILES:
CCCCCCCC/C=CCCCCCCCC(=O)O.[Zr]
InChI:
InChI=1S/C18H34O2.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/b10-9-;
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 | 373.69 g/mol | CAS Common Chemistry |
| 373.6919999999999 g/mol | RDKit | |
| 372.160584728 g/mol | RDKit | |
| Canonical SMILES | [Zr].O=C(O)CCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H34O2.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/b10-9-; | CAS Common Chemistry |
| InChI Key | InChIKey=CQXDDVVZHUFGSJ-KVVVOXFISA-N | CAS Common Chemistry |
| Name | 9-Octadecenoic acid (9Z)-, zirconium(4+) salt (4:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.106000000000006 | RDKit |
| Molar Refractivity | 87.08780000000007 | RDKit |
