2-ethylhexyl 10-ethyl-4,4-dimethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate
fo-f680c798a94c16cd
Identity
- Type
- Neutral molecule
- CAS
- 57583-35-4
- EC
- 260-829-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
10- 2-Ethylhexyl 10-ethyl-4,4-dimethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate
- 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4,4-dimethyl-7-oxo-, 2-ethylhexyl ester
- Dimethyltin bis(2-ethylhexyl mercaptoacetate)
- Dimethyltin bis(2-ethylhexyl thioglycolate)
- DMTTG
- DX 960-3
- Fomrez UL 54
- Methyltin mercaptide
- TM 504ER
- TM 604ER
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | YAHBZWSDRFSFOO-UHFFFAOYSA-L |
| InChI2D string chemrof:inchi2d_string | 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 |
| IUPAC name chemrof:IUPAC_name | 2-ethylhexyl 10-ethyl-4,4-dimethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate |
| Molecular formula chemrof:molecular_formula | C22H44O4S2Sn |
| Molecular mass chemrof:molecular_mass | 555.435 |
| Monoisotopic mass chemrof:monoisotopic_mass | 556.170297 |
| SMILES string chemrof:smiles_string | CCCCC(CC)COC(=O)C[S][Sn]([CH3])([CH3])[S]CC(=O)OCC(CC)CCCC |
Known URLs
5Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=57583-35-4 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.055.281 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9028043 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/9576130 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q72491717 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 69758dc0-10f7-467d-b8ee-f7355d47514f | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| c58e5e25-f4f6-4ea8-9932-cc14d8307934 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 43d3feb1-2aef-4897-9abf-c9423903a669 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| d06114ac-1899-41ea-8864-f842907cbf59 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| c652c38c-a47d-4d39-8371-64f8cf6e2a5b | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 86deb834-e212-4c2c-9bf0-c4b964a37bc3 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 30852885-4013-43dd-a8ba-5185ba5d9535 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 68adc6db-9bda-43ff-acec-a0044052ff05 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 03825cff-1015-4d3e-8ebe-15f07ff9abd2 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 6575b83d-ec5b-4c91-b4ca-ea2afc6f7b4f | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 86ea5019-65e3-4440-b6b0-1b5840e4bf22 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| d7b097dd-a95a-41ee-8762-48b95326179a | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 2a3a1bfa-eeda-43d0-abe4-4874773ccd0f | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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Something wrong here?
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