bis (tert-Butyl) isophthalate
TL;DR: bis (tert-Butyl) isophthalate (CAS 33813-32-0) is a chemical compound with molecular formula C16H22O4 and molecular weight 278.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ditert-butyl benzene-1,3-dicarboxylate
Also Known As: bis (tert-Butyl) isophthalate, DI-TERT-BUTYL ISOPHTHALATE, BIS ISOPHTHALATE, di-t-butyl isophthalate, bis(t-butyl) isophthalate
| Molecular Formula | C16H22O4 |
|---|---|
| Molecular Weight | 278.15 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 278.1518 |
| Heavy Atoms | 20 |
| Complexity | 326.0 |
Chemical Identifiers
| CAS Number | 33813-32-0 |
|---|---|
| SMILES | CC(C)(C)OC(=O)C1=CC(=CC=C1)C(=O)OC(C)(C)C |
| InChIKey | JCBDRGVENJADNA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
bis (tert-Butyl) isophthalate (CAS 33813-32-0), with molecular formula C16H22O4 and molecular weight 278.15 g/mol. IUPAC: ditert-butyl benzene-1,3-dicarboxylate.
Chemical Property Profile of bis (tert-Butyl) isophthalate
Property Insights of bis (tert-Butyl) isophthalate
The XLogP value of 3.6 indicates that bis (tert-Butyl) isophthalate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, bis (tert-Butyl) isophthalate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, bis (tert-Butyl) isophthalate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of bis (tert-Butyl) isophthalate?
The CAS number of bis (tert-Butyl) isophthalate is 33813-32-0.
What is the molecular formula of bis (tert-Butyl) isophthalate?
The molecular formula of bis (tert-Butyl) isophthalate is C16H22O4.
What is the molecular weight of bis (tert-Butyl) isophthalate?
The molecular weight of bis (tert-Butyl) isophthalate is 278.15 g/mol.
Where can I buy bis (tert-Butyl) isophthalate?
You can request a quote for bis (tert-Butyl) isophthalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for bis (tert-Butyl) isophthalate?
Yes, KEHONG BIO provides custom synthesis services for bis (tert-Butyl) isophthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.