tert-Pentyl perbenzoate
TL;DR: tert-Pentyl perbenzoate (CAS 4511-39-1) is a chemical compound with molecular formula C12H16O3 and molecular weight 208.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylbutan-2-yl benzenecarboperoxoate
Also Known As: KD 1 (peroxide), tert-Amyl peroxybenzoate, Experox 5100, tert-Pentyl perbenzoate, t-amylperoxybenzoate
| Molecular Formula | C12H16O3 |
|---|---|
| Molecular Weight | 208.11 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 208.10994 |
| Heavy Atoms | 15 |
| Complexity | 205.0 |
Chemical Identifiers
| CAS Number | 4511-39-1 |
|---|---|
| SMILES | CCC(C)(C)OOC(=O)C1=CC=CC=C1 |
| InChIKey | RFSCGDQQLKVJEJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Pentyl perbenzoate (CAS 4511-39-1), with molecular formula C12H16O3 and molecular weight 208.11 g/mol. IUPAC: 2-methylbutan-2-yl benzenecarboperoxoate.
Chemical Property Profile of tert-Pentyl perbenzoate
Property Insights of tert-Pentyl perbenzoate
The XLogP value of 3.3 indicates that tert-Pentyl perbenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 35.5 Ų, tert-Pentyl perbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Pentyl perbenzoate has 0 hydrogen bond donor(s) and 3 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 tert-Pentyl perbenzoate?
The CAS number of tert-Pentyl perbenzoate is 4511-39-1.
What is the molecular formula of tert-Pentyl perbenzoate?
The molecular formula of tert-Pentyl perbenzoate is C12H16O3.
What is the molecular weight of tert-Pentyl perbenzoate?
The molecular weight of tert-Pentyl perbenzoate is 208.11 g/mol.
Where can I buy tert-Pentyl perbenzoate?
You can request a quote for tert-Pentyl perbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Pentyl perbenzoate?
Yes, KEHONG BIO provides custom synthesis services for tert-Pentyl perbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.