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1,1′-(Dibutylstannylene) Bis(2-Ethylhexanoate)
CAS: 2781-10-4 | C24H48O4Sn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2781-10-4
Molecular Formula:
C24H48O4Sn
Molecular Mass:
519.36 g/mol
Names and Synonyms:
1,1′-(Dibutylstannylene) Bis(2-Ethylhexanoate)
Hexanoic acid, 2-ethyl-, 1,1′-(dibutylstannylene) ester
Stannane, dibutylbis[(2-ethylhexanoyl)oxy]-
Dibutyltin bis(2-ethylhexanoate)
Stannane, dibutylbis[(2-ethyl-1-oxohexyl)oxy]-
Tin, dibutylbis[(2-ethylhexanoyl)oxy]-
Hexanoic acid, 2-ethyl-, dibutylstannylene deriv.
1,1′-(Dibutylstannylene) bis(2-ethylhexanoate)
Dibutyltin bis(α-ethylhexanoate)
Dibutyltin di(2-ethylhexoate)
Dibutyltin di(2-ethylhexanoate)
Dibutylbis(2-ethyl-1-oxohexyloxy)stannane
Fascat 4208
Neostann U 8
NSC 73733
Identifiers:
SMILES:
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChI:
InChI=1S/2C8H16O2.2C4H9.Sn/c2*1-3-5-6-7(4-2)8(9)10;2*1-3-4-2;/h2*7H,3-6H2,1-2H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
Key Properties
Boiling Point
217 °C
CAS Common Chemistry
Melting Point
57 °C
CAS Common Chemistry
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 | 519.36 g/mol | CAS Common Chemistry |
| 519.3550000000002 g/mol | RDKit | |
| 520.257454716 g/mol | RDKit | |
| 519.355 g/mol | RDKit | |
| 523.386 g/mol | chempirical lib | |
| Boiling Point | 217 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O[Sn](OC(=O)C(CC)CCCC)(CCCC)CCCC)C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/2C8H16O2.2C4H9.Sn/c2*1-3-5-6-7(4-2)8(9)10;2*1-3-4-2;/h2*7H,3-6H2,1-2H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=GPDWNEFHGANACG-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | 1,1′-(Dibutylstannylene) bis(2-ethylhexanoate) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.25999999999999 Ų | RDKit |
| 80.26 Ų | RDKit | |
| 52.6 Ų | chempirical lib | |
| LogP | 4.765780000000004 | RDKit |
| 4.7658 | RDKit | |
| 8.59 | chempirical lib | |
| Molar Refractivity | 122.91000000000011 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.92 | chempirical lib |
