3-Octylthiopropionic acid, pentaerythritol ester (4:1)
TL;DR: 3-Octylthiopropionic acid, pentaerythritol ester (4:1) (CAS 91146-24-6) is a chemical compound with molecular formula C49H92O8S4 and molecular weight 936.57 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-(3-octylsulfanylpropanoyloxy)-2,2-bis(3-octylsulfanylpropanoyloxymethyl)propyl] 3-octylsulfanylpropanoate
Also Known As: 3-Octylthiopropionic acid, pentaerythritol ester (4:1), 2,2-Bis((3-(octylthio)-1-oxopropoxy)methyl)propane-1,3-diyl bis(3-(octylthio)propionate), 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
| Molecular Formula | C49H92O8S4 |
|---|---|
| Molecular Weight | 936.57 g/mol |
| LogP | 15.9 |
| Topological Polar Surface Area | 206.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 52 |
| Exact Mass | 936.5675 |
| Heavy Atoms | 61 |
| Complexity | 860.0 |
Chemical Identifiers
| CAS Number | 91146-24-6 |
|---|---|
| SMILES | CCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCC)(COC(=O)CCSCCCCCCCC)COC(=O)CCSCCCCCCCC |
| InChIKey | RKRWNUJRTRJCND-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Octylthiopropionic acid, pentaerythritol ester (4:1) (CAS 91146-24-6), with molecular formula C49H92O8S4 and molecular weight 936.57 g/mol. IUPAC: [3-(3-octylsulfanylpropanoyloxy)-2,2-bis(3-octylsulfanylpropanoyloxymethyl)propyl] 3-octylsulfanylpropanoate.
Chemical Property Profile of 3-Octylthiopropionic acid, pentaerythritol ester (4:1)
Property Insights of 3-Octylthiopropionic acid, pentaerythritol ester (4:1)
The XLogP value of 15.9 indicates that 3-Octylthiopropionic acid, pentaerythritol ester (4:1) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 206.0 Ų indicates high polarity, suggesting 3-Octylthiopropionic acid, pentaerythritol ester (4:1) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-Octylthiopropionic acid, pentaerythritol ester (4:1) has 0 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Octylthiopropionic acid, pentaerythritol ester (4:1)?
The CAS number of 3-Octylthiopropionic acid, pentaerythritol ester (4:1) is 91146-24-6.
What is the molecular formula of 3-Octylthiopropionic acid, pentaerythritol ester (4:1)?
The molecular formula of 3-Octylthiopropionic acid, pentaerythritol ester (4:1) is C49H92O8S4.
What is the molecular weight of 3-Octylthiopropionic acid, pentaerythritol ester (4:1)?
The molecular weight of 3-Octylthiopropionic acid, pentaerythritol ester (4:1) is 936.57 g/mol.
Where can I buy 3-Octylthiopropionic acid, pentaerythritol ester (4:1)?
You can request a quote for 3-Octylthiopropionic acid, pentaerythritol ester (4:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Octylthiopropionic acid, pentaerythritol ester (4:1)?
Yes, KEHONG BIO provides custom synthesis services for 3-Octylthiopropionic acid, pentaerythritol ester (4:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.