Propanoic acid, isooctyl ester
TL;DR: Propanoic acid, isooctyl ester (CAS 70682-74-5) is a chemical compound with molecular formula C36H32Br8O6 and molecular weight 1191.57 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;2-[[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
Also Known As: Propanoic acid, isooctyl ester, (C21-H20-Br4-O4.C15-H12-Br4-O2)x-, 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;2-[[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane, Phenol, 4,4'-(1-methylethylidene)bis[2,6-dibromo-, polymer with 2,2'-[(1-methylethylidene)bis[(2,6-dibromo-4,1-phenylene)oxymethylene]]bis[oxirane], 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol
| Molecular Formula | C36H32Br8O6 |
|---|---|
| Molecular Weight | 1191.57 g/mol |
| LogP | 13.0914 |
| Topological Polar Surface Area | 84.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Exact Mass | 1191.5667 |
| Heavy Atoms | 50 |
| Complexity | 804.0 |
Chemical Identifiers
| CAS Number | 70682-74-5 |
|---|---|
| SMILES | CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br.CC(C)(C1=CC(=C(C(=C1)Br)OCC2CO2)Br)C3=CC(=C(C(=C3)Br)OCC4CO4)Br |
| InChIKey | CECOZGBSAREXBC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Propanoic acid, isooctyl ester (CAS 70682-74-5), with molecular formula C36H32Br8O6 and molecular weight 1191.57 g/mol. IUPAC: 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;2-[[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane.
Chemical Property Profile of Propanoic acid, isooctyl ester
Property Insights of Propanoic acid, isooctyl ester
The XLogP value of 13.0914 indicates that Propanoic acid, isooctyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 84.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Propanoic acid, isooctyl ester. Following Lipinski's Rule of Five, Propanoic acid, isooctyl ester has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Propanoic acid, isooctyl ester?
The CAS number of Propanoic acid, isooctyl ester is 70682-74-5.
What is the molecular formula of Propanoic acid, isooctyl ester?
The molecular formula of Propanoic acid, isooctyl ester is C36H32Br8O6.
What is the molecular weight of Propanoic acid, isooctyl ester?
The molecular weight of Propanoic acid, isooctyl ester is 1191.57 g/mol.
Where can I buy Propanoic acid, isooctyl ester?
You can request a quote for Propanoic acid, isooctyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propanoic acid, isooctyl ester?
Yes, KEHONG BIO provides custom synthesis services for Propanoic acid, isooctyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.