2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]propane-1,3-diyl bis[3-(octylthio)propionate] (CAS 70942-42-6) — formula C49H92O8S4, molecular weight 937.5; category organic chemicals.
2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]propane-1,3-diyl bis[3-(octylthio)propionate] is a carbon-based organic compound with CAS registry number 70942-42-6 and molecular formula C49H92O8S4 (molecular weight 937.5), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 70942-42-6
Its molecular formula C49H92O8S4 comprises 49 C, 92 H, 8 O, 4 S atoms.
Also known as: 2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]propane-1,3-diyl bis[3-(octylthio)propionate] · Pentaerythritol ester
Category: organic chemicals
The CAS registry number of 2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]propane-1,3-diyl bis[3-(octylthio)propionate] is 70942-42-6.
Molecular formula C49H92O8S4, molecular weight 937.5.
It is also registered under: 2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]propane-1,3-diyl bis[3-(octylthio)propionate], Pentaerythritol ester.
Category: Organic Chemicals.
Public-database records for 2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]propane-1,3-diyl bis[3-(octylthio)propionate] (CAS 70942-42-6), reproduced here for independent cross-checking.
| CAS 号 | 70942-42-6 |
|---|---|
| PubChem CID | 166158 |
| 分子式 | C49H92O8S4 |
| IUPAC 名称 | [3-(3-octylsulfanylpropanoyloxy)-2,2-bis(3-octylsulfanylpropanoyloxymethyl)propyl] 3-octylsulfanylpropanoate |
| UNII（FDA） | NS00064474 |
70942-42-6; EINECS 275-047-5; 3-Octylthiopropionic acid, pentaerythritol ester (4:1); DTXSID701015128; Propanoic acid, 3-(octylthio)-, 1,1'-(2,2-bis((3-(octylthio)-1-oxopropoxy)methyl)-1,3-propanediyl) ester; 2,2-Bis((3-(octylthio)-1-oxopropoxy)methyl)-1,3-propanediyl 3-(octylthio)propionate; Propanoic acid, 3-(octylthio)-, 2,2-bis((3-(octylthio)-1-oxopropoxy)methyl)-1,3-propanediyl ester; Propanoic acid, 3-(octylthio)-, 1,1'-[2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]-1,3-propanediyl] ester; RefChem:869377; DTXCID201473436; 2,2-Bis(((3-(octylthio)propanoyl)oxy)methyl)propane-1,3-diyl bis(3-(octylthio)propanoate); 2,2-Bis((3-(octylthio)-1-oxopropoxy)methyl)propane-1,3-diyl bis(3-(octylthio)propionate); SCHEMBL9356322; RKRWNUJRTRJCND-UHFFFAOYSA-N; NS00064474; 2,2-Bis({[3-(octylsulfanyl)propanoyl]oxy}methyl)propane-1,3-diyl bis[3-(octylsulfanyl)propanoate]
| 分子量 | 937.5 |
|---|---|
| XLogP3 | 15.9 |
| 氢键供体数 | 0 |
| 氢键受体数 | 12 |
| 可旋转键数 | 52 |
| 精确质量 | 936.56750458 |
| 单同位素质量 | 936.56750458 |
| 拓扑极性表面积 | 206 |
| 重原子数 | 61 |
| 形式电荷 | 0 |
2,2-双[[3-(辛硫基)-1-氧代丙氧基]甲基]丙烷-1,3-二基双[3-(辛硫基)丙酸酯] · CAS 70942-42-6 · C49H92O8S4. UNII NS00064474.
Source: PubChem / Wikidata; the batch COA governs where values differ.
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