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Butyltin Tris(2-Ethylhexanoate)
CAS: 23850-94-4 | C28H54O6Sn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23850-94-4
Molecular Formula:
C28H54O6Sn
Molecular Mass:
605.45 g/mol
Names and Synonyms:
Butyltin Tris(2-Ethylhexanoate)
Hexanoic acid, 2-ethyl-, 1,1′,1′′-(butylstannylidyne) ester
Stannane, butyltris[(2-ethylhexanoyl)oxy]-
Stannane, butyltris[(2-ethyl-1-oxohexyl)oxy]-
Butyltin tris(2-ethylhexanoate)
Monobutyltin tris(2-ethylhexanoate)
Fascat 4102
Fascat 9201
Tegokat 220
Butyltin tris(2-ethylhexoate)
TIB KAT 220
Fascat 9102
Identifiers:
SMILES:
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[CH2]CCC.[Sn+3]
InChI:
InChI=1S/3C8H16O2.C4H9.Sn/c3*1-3-5-6-7(4-2)8(9)10;1-3-4-2;/h3*7H,3-6H2,1-2H3,(H,9,10);1,3-4H2,2H3;/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 | 605.45 g/mol | CAS Common Chemistry |
| 605.4450000000004 g/mol | RDKit | |
| 606.294234148 g/mol | RDKit | |
| Canonical SMILES | O=C(O[Sn](OC(=O)C(CC)CCCC)(OC(=O)C(CC)CCCC)CCCC)C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/3C8H16O2.C4H9.Sn/c3*1-3-5-6-7(4-2)8(9)10;1-3-4-2;/h3*7H,3-6H2,1-2H3,(H,9,10);1,3-4H2,2H3;/q;;;;+3/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=GVKORIDPEBYOFR-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Butyltin tris(2-ethylhexanoate) | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 120.38999999999999 Ų | RDKit |
| LogP | 4.097890000000004 | RDKit |
| Molar Refractivity | 140.95799999999994 | RDKit |
