tert-Butyl 2-methylperbenzoate
TL;DR: tert-Butyl 2-methylperbenzoate (CAS 22313-62-8) 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.
tert-butyl 2-methylbenzenecarboperoxoate
Also Known As: tert-Butyl 2-methylperbenzoate, tert-Butyl peroxy-o-methylbenzoate, tert-butyl 2-methylbenzenecarboperoxoate, Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester, TERT-BUTYL O-METHYLPERBENZOATE
| Molecular Formula | C12H16O3 |
|---|---|
| Molecular Weight | 208.11 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 208.10994 |
| Heavy Atoms | 15 |
| Complexity | 217.0 |
Chemical Identifiers
| CAS Number | 22313-62-8 |
|---|---|
| SMILES | CC1=CC=CC=C1C(=O)OOC(C)(C)C |
| InChIKey | GBQWKOINWFTDGY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Butyl 2-methylperbenzoate (CAS 22313-62-8), with molecular formula C12H16O3 and molecular weight 208.11 g/mol. IUPAC: tert-butyl 2-methylbenzenecarboperoxoate.
Chemical Property Profile of tert-Butyl 2-methylperbenzoate
Property Insights of tert-Butyl 2-methylperbenzoate
The XLogP value of 3.8 indicates that tert-Butyl 2-methylperbenzoate 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-Butyl 2-methylperbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl 2-methylperbenzoate 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-Butyl 2-methylperbenzoate?
The CAS number of tert-Butyl 2-methylperbenzoate is 22313-62-8.
What is the molecular formula of tert-Butyl 2-methylperbenzoate?
The molecular formula of tert-Butyl 2-methylperbenzoate is C12H16O3.
What is the molecular weight of tert-Butyl 2-methylperbenzoate?
The molecular weight of tert-Butyl 2-methylperbenzoate is 208.11 g/mol.
Where can I buy tert-Butyl 2-methylperbenzoate?
You can request a quote for tert-Butyl 2-methylperbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl 2-methylperbenzoate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl 2-methylperbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.