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Molecule
Methyltin Tris(2-Ethylhexyl Mercaptoacetate)
CAS: 57583-34-3 · C31H60O6S3Sn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57583-34-3
- Molecular Formula
- C31H60O6S3Sn
- Molecular Mass
- 743.73 g/mol
Identifiers
CAS Registry Number
57583-34-3
SMILES
CCCCC(CC)COC(=O)C[S-].CCCCC(CC)COC(=O)C[S-].CCCCC(CC)COC(=O)C[S-].[CH3].[Sn+3]
InChI Key
ACRNSUGLVQJCOM-UHFFFAOYSA-K
InChI
InChI=1S/3C10H20O2S.CH3.Sn/c3*1-3-5-6-9(4-2)7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3
Names and Synonyms
- Methyltin Tris(2-Ethylhexyl Mercaptoacetate) Common Name
- 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4-[[2-[(2-ethylhexyl)oxy]-2-oxoethyl]thio]-4-methyl-7-oxo-, 2-ethylhexyl ester Synonym
- Methyltin tris(2-ethylhexyl mercaptoacetate) Synonym
- Methyltin tris(2-ethylhexyl thioglycolate) Synonym
- Monomethyltin tris(2-ethylhexyl mercaptoacetate) Synonym
- 2-Ethylhexyl 10-ethyl-4-[[2-[(2-ethylhexyl)oxy]-2-oxoethyl]thio]-4-methyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 743.73 g/mol | CAS Common Chemistry |
| 743.7270000000003 g/mol | RDKit | |
| 744.2573973399999 g/mol | RDKit | |
| 748.745 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC(CC)CCCC)CS[Sn](SCC(=O)OCC(CC)CCCC)(SCC(=O)OCC(CC)CCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/3C10H20O2S.CH3.Sn/c3*1-3-5-6-9(4-2)7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=ACRNSUGLVQJCOM-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Methyltin tris(2-ethylhexyl mercaptoacetate) | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 6.948190000000008 | RDKit |
| 6.9482 | RDKit | |
| Molar Refractivity | 181.6589999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.871 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 743.727 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.
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MW = 743.73 g/mol. Edit any field — others recompute live.
