Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester
TL;DR: Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester (CAS 70833-39-5) is a chemical compound with molecular formula C13H18O3 and molecular weight 222.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylbutan-2-yl 2-methylbenzenecarboperoxoate
Also Known As: tert-Pentyl 2-methylperbenzoate, Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester, 2-methylbutan-2-yl 2-methylbenzenecarboperoxoate, 2-methylbutan-2-yl 2-methylbenzene-1-carboperoxoate, 2-Methylbenzenecarboperoxoic acid 1,1-dimethylpropyl ester
| Molecular Formula | C13H18O3 |
|---|---|
| Molecular Weight | 222.13 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 222.1256 |
| Heavy Atoms | 16 |
| Complexity | 235.0 |
Chemical Identifiers
| CAS Number | 70833-39-5 |
|---|---|
| SMILES | CCC(C)(C)OOC(=O)C1=CC=CC=C1C |
| InChIKey | NCZFBVMGEJVRDI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester (CAS 70833-39-5), with molecular formula C13H18O3 and molecular weight 222.13 g/mol. IUPAC: 2-methylbutan-2-yl 2-methylbenzenecarboperoxoate.
Chemical Property Profile of Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester
Property Insights of Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester
The XLogP value of 4.3 indicates that Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 35.5 Ų, Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester 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 Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester?
The CAS number of Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester is 70833-39-5.
What is the molecular formula of Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester?
The molecular formula of Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester is C13H18O3.
What is the molecular weight of Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester?
The molecular weight of Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester is 222.13 g/mol.
Where can I buy Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester?
You can request a quote for Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylpropyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.