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Hydroxyl Aluminium Bis(2-Ethylhexanoate)
CAS: 30745-55-2 | C16H31AlO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30745-55-2
Molecular Formula:
C16H31AlO5
Molecular Mass:
330.40 g/mol
Names and Synonyms:
Hydroxyl Aluminium Bis(2-Ethylhexanoate)
Aluminum, bis(2-ethylhexanoato-κO)hydroxy-
Aluminum, bis(2-ethylhexanoato-O)hydroxy-
Aluminum, bis(2-ethylhexanoato)hydroxy-
Hexanoic acid, 2-ethyl-, aluminum complex
Bis(2-ethylhexanoato-κO)hydroxyaluminum
Hydroxyaluminum bis(2-ethylhexanoate)
Bis(2-ethylhexanoato)hydroxyaluminum
Identifiers:
SMILES:
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Al+3].[OH-]
InChI:
InChI=1S/2C8H16O2.Al.H2O/c2*1-3-5-6-7(4-2)8(9)10;;/h2*7H,3-6H2,1-2H3,(H,9,10);;1H2/q;;+3;/p-3
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 | 330.40 g/mol | CAS Common Chemistry |
| 330.401 g/mol | RDKit | |
| 330.198687722 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydroxyl_aluminium_bis(2-ethylhexanoate) | CAS Common Chemistry |
| Canonical SMILES | O=C(O[Al](O)OC(=O)C(CC)CCCC)C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/2C8H16O2.Al.H2O/c2*1-3-5-6-7(4-2)8(9)10;;/h2*7H,3-6H2,1-2H3,(H,9,10);;1H2/q;;+3;/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=ITXFWNWNWXSDBB-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Bis(2-ethylhexanoato-κO)hydroxyaluminum | CAS Common Chemistry |
| Hydroxyl aluminium bis(2-ethylhexanoate) | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 110.25999999999999 Ų | RDKit |
| LogP | 1.3478000000000008 | RDKit |
| Molar Refractivity | 84.31580000000005 | RDKit |
