Buthyltin Mercaptide

• CAS: 10584-98-2
• Catalog Number: ACM10584982
• Category: Main Products
• Molecular Weight: 639.56
• Molecular Formula: C28H56O4S2SN
• Synonyms: 2-ethylhexyl 2-[dibutyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate
• Flash Point: 140 °C
• Appearance: Pale yellow liquid

Case Study

Study on Simulated Gastric Hydrolysis and Developmental Toxicity of Butyltin Mercaptide

Costlow R D, et al. Journal of Applied Toxicology, 2021, 41(11), 1794-1802.

Chemical and toxicological data on dioctyltin bis(2-ethylhexyl thioglycolate) indicate that alkyltin thioglycolate esters do not produce dichloride toxophore. This work demonstrates the hydrolysis of dibutyltin bis(2-ethylhexyl thioglycolate) (DBTE, Buthyltin Mercaptide) to dibutyltin chloro-(2-ethylhexyl thioglycolate) (DBTEC) under simulated gastric conditions. The developmental toxicity studies with DBTE reported here support the conclusion that DBTE is not teratogenic nor is it a developmental toxicant in rats.
Hydrolysis in simulated gastric milieu
· The results obtained from the experimental gastric simulation system showed that DBTE equilibrated under the study conditions of pH 1.2 at 37 C for 4 h with its mono-chloro-ester (dibutyltin chloro- [2-ethylhexyl thioglycolate], DBTEC).
· Under the simulated gastric conditions, MBTE was partially hydrolyzed, in a like manner, to DBTE and formed the monobutyltin-chloro-bis(2-ethylhexyl thioglycolate) (MBTEC).
· No DBTC was detected under the simulated gastric conditions of this study.
· It is concluded that DBTEC is the only tin-containing metabolite of DBTE that was formed under aqueous conditions, which simulated the mammalian gastric environment. No DBTC was detected under the conditions of the study.

Custom Q&A

What is the molecular formula of 2-Ethylhexyl 4,4-dibutyl-10-ethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate?

The molecular formula is C28H56O4S2Sn.

When was the compound created and last modified?

The compound was created on 2006-10-24 and last modified on 2023-12-30.

What is the IUPAC Name of the compound?

The IUPAC Name is 2-ethylhexyl 2-[dibutyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate.

What is the Canonical SMILES of the compound?

The Canonical SMILES is CCCCC(CC)COC(=O)CS[Sn](CCCC)(CCCC)SCC(=O)OCC(CC)CCCC.

How many Hydrogen Bond Acceptor Counts does the compound have?

The compound has 6 Hydrogen Bond Acceptor Counts.

What is the exact mass of the compound?

The exact mass is 640.264205 g/mol.

What is the topological polar surface area of the compound?

The topological polar surface area is 103 2.

How many Heavy Atom Counts does the compound have?

The compound has 35 Heavy Atom Counts.

How many Rotatable Bond Counts does the compound have?

The compound has 26 Rotatable Bond Counts.

How many Undefined Atom Stereocenter Counts does the compound have?

The compound has 2 Undefined Atom Stereocenter Counts.