Trimethylpentanediyl dibenzoate
TL;DR: Trimethylpentanediyl dibenzoate (CAS 68052-23-3) is a chemical compound with molecular formula C22H26O4 and molecular weight 354.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-benzoyloxy-2,2,4-trimethylpentyl) benzoate
Also Known As: 2,2,4-Trimethylpentane-1,3-diyl dibenzoate, trimethylpentanediyl dibenzoate, 2,2,4-Trimethyl-1,3-pentanediol dibenzoate, BENZOFLEX 354, 2,2,4-Trimethyl-1,3-pentanediol, dibenzoate
| Molecular Formula | C22H26O4 |
|---|---|
| Molecular Weight | 354.18 g/mol |
| LogP | 5.9 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 354.1831 |
| Heavy Atoms | 26 |
| Complexity | 457.0 |
Chemical Identifiers
| CAS Number | 68052-23-3 |
|---|---|
| SMILES | CC(C)C(C(C)(C)COC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2 |
| InChIKey | FTSXVYQZLNPTCM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Trimethylpentanediyl dibenzoate (CAS 68052-23-3), with molecular formula C22H26O4 and molecular weight 354.18 g/mol. IUPAC: (3-benzoyloxy-2,2,4-trimethylpentyl) benzoate.
Chemical Property Profile of Trimethylpentanediyl dibenzoate
Property Insights of Trimethylpentanediyl dibenzoate
The XLogP value of 5.9 indicates that Trimethylpentanediyl dibenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Trimethylpentanediyl dibenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Trimethylpentanediyl dibenzoate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Trimethylpentanediyl dibenzoate?
The CAS number of Trimethylpentanediyl dibenzoate is 68052-23-3.
What is the molecular formula of Trimethylpentanediyl dibenzoate?
The molecular formula of Trimethylpentanediyl dibenzoate is C22H26O4.
What is the molecular weight of Trimethylpentanediyl dibenzoate?
The molecular weight of Trimethylpentanediyl dibenzoate is 354.18 g/mol.
Where can I buy Trimethylpentanediyl dibenzoate?
You can request a quote for Trimethylpentanediyl dibenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trimethylpentanediyl dibenzoate?
Yes, KEHONG BIO provides custom synthesis services for Trimethylpentanediyl dibenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.