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Molecule
Zinc Undecylenate
CAS: 557-08-4 · C11H20O2Zn
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 557-08-4
- Molecular Formula
- C11H20O2Zn
- Molecular Mass
- 249.67 g/mol
Identifiers
CAS Registry Number
557-08-4
SMILES
C=CCCCCCCCCC(=O)O.[Zn]
InChI Key
GAAKLDANOSASAM-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O2.Zn/c1-2-3-4-5-6-7-8-9-10-11(12)13;/h2H,1,3-10H2,(H,12,13);
Names and Synonyms
- Zinc Undecylenate Synonym
- 10-Undecenoic acid, zinc salt (2:1) Synonym
- 10-Undecenoic acid, zinc salt Synonym
- Zinc 10-undecenoate Synonym
- Zinc undecylenate Synonym
- Tineafax Synonym
- Mycoseptin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.67 g/mol | CAS Common Chemistry |
| 249.66899999999998 g/mol | RDKit | |
| 249.669 g/mol | RDKit | |
| 251.675 g/mol | chempirical lib | |
| Canonical SMILES | [Zn].O=C(O)CCCCCCCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2.Zn/c1-2-3-4-5-6-7-8-9-10-11(12)13;/h2H,1,3-10H2,(H,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=GAAKLDANOSASAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | Zinc undecylenate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.375300000000001 | RDKit |
| 3.3753 | RDKit | |
| 3.55 | chempirical lib | |
| Molar Refractivity | 54.76880000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 248.07547208 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 = 249.67 g/mol. Edit any field — others recompute live.
