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Molecule
2-Ethylhexyl 10-Ethyl-4,4-Dimethyl-7-Oxo-8-Oxa-3,5-Dithia-4-Stannatetradecanoate
CAS: 57583-35-4 · C22H44O4S2Sn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57583-35-4
- Molecular Formula
- C22H44O4S2Sn
- Molecular Mass
- 555.44 g/mol
Identifiers
CAS Registry Number
57583-35-4
SMILES
CCCCC(CC)COC(=O)C[S-].CCCCC(CC)COC(=O)C[S-].[CH3].[CH3].[Sn+2]
InChI Key
YAHBZWSDRFSFOO-UHFFFAOYSA-L
InChI
InChI=1S/2C10H20O2S.2CH3.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;;;/h2*9,13H,3-8H2,1-2H3;2*1H3;/q;;;;+2/p-2
Names and Synonyms
- 2-Ethylhexyl 10-Ethyl-4,4-Dimethyl-7-Oxo-8-Oxa-3,5-Dithia-4-Stannatetradecanoate Systematic Name
- 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4,4-dimethyl-7-oxo-, 2-ethylhexyl ester Synonym
- 2-Ethylhexyl 10-ethyl-4,4-dimethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate Synonym
- Dimethyltin bis(2-ethylhexyl mercaptoacetate) Synonym
- Dimethyltin bis(2-ethylhexyl thioglycolate) Synonym
- DMTTG Synonym
- Fomrez UL 54 Synonym
- DL 181 Synonym
- MT 181 Synonym
- SC 688 Synonym
- NX 128 Synonym
- Methyltin mercaptide Synonym
- UL 54 Synonym
- TM 604ER Synonym
- DX 181 Synonym
- DX 980 Synonym
- DX 960-3 Synonym
- TM 504ER Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 555.44 g/mol | CAS Common Chemistry |
| 555.4350000000003 g/mol | RDKit | |
| 556.170296588 g/mol | RDKit | |
| 559.452 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC(CC)CCCC)CS[Sn](SCC(=O)OCC(CC)CCCC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/2C10H20O2S.2CH3.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;;;/h2*9,13H,3-8H2,1-2H3;2*1H3;/q;;;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=YAHBZWSDRFSFOO-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | 2-Ethylhexyl 10-ethyl-4,4-dimethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 5.105580000000005 | RDKit |
| 5.1056 | RDKit | |
| Molar Refractivity | 131.57600000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| Exact Mass | 555.435 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 = 555.44 g/mol. Edit any field — others recompute live.
