Basic information
- CAS
70942-42-6- Standard SMILES
CCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCC)(COC(=O)CCSCCCCCCCC)COC(=O)CCSCCCCCCCC- InChIKey
RKRWNUJRTRJCND-UHFFFAOYSA-N- Molecular formula
- C49H92O8S4
- Average molar mass
- 937.5 g/mol
- Monoisotopic mass
- 936.56750458
Names & identifiers
- Preferred name
- Propanoic acid, 3-(octylthio)-, 1,1'-[2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]-1,3-propanediyl] ester
- IUPAC
- [3-(3-octylsulfanylpropanoyloxy)-2,2-bis(3-octylsulfanylpropanoyloxymethyl)propyl] 3-octylsulfanylpropanoate
- English name
- 2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]propane-1,3-diyl bis[3-(octylthio)propionate]
- Molecular formula
- C49H92O8S4
- Molecular weight
- 937.51
Names & synonyms
70942-42-6EINECS 275-047-53-Octylthiopropionic acid, pentaerythritol ester (4:1)DTXSID701015128Propanoic acid, 3-(octylthio)-, 1,1'-(2,2-bis((3-(octylthio)-1-oxopropoxy)methyl)-1,3-propanediyl) ester2,2-Bis((3-(octylthio)-1-oxopropoxy)methyl)-1,3-propanediyl 3-(octylthio)propionatePropanoic acid, 3-(octylthio)-, 2,2-bis((3-(octylthio)-1-oxopropoxy)methyl)-1,3-propanediyl esterPropanoic acid, 3-(octylthio)-, 1,1'-[2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]-1,3-propanediyl] esterRefChem:869377DTXCID2014734362,2-Bis(((3-(octylthio)propanoyl)oxy)methyl)propane-1,3-diyl bis(3-(octylthio)propanoate)Pentaerythritol ester
Show more names
2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]propane-1,3-diyl bis[3-(octylthio)propionate]Bis[3-(octylthio)propanoic acid]2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]-1,3-propanediyl ester
2,2-Bis((3-(octylthio)-1-oxopropoxy)methyl)propane-1,3-diyl bis(3-(octylthio)propionate)SCHEMBL9356322RKRWNUJRTRJCND-UHFFFAOYSA-NNS000644742,2-Bis({[3-(octylsulfanyl)propanoyl]oxy}methyl)propane-1,3-diyl bis[3-(octylsulfanyl)propanoate]
Properties
Computed structural properties
- XLogP
- 15.9
- Topological polar surface area
- 206 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 52
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 860
Physicochemical properties
- Boiling point
- 877.5 · 877.5±65.0 °C(Predicted)
- Density
- 1.033 · 1.033±0.06 g/cm3(Predicted)
- EPA Substance Registry System
- 2 · 2,2-Bis[[3-(octylthio)-1-oxopropoxy]methyl]-1,3-propanediyl 3-(octylthio)propionate (70942-42-6)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanoic acid, 3-(octylthio)-, 1,1'-[2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]-1,3-propanediyl] ester: ACTIVE
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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