tert-Butyl phenoxyperoxyacetate
TL;DR: tert-Butyl phenoxyperoxyacetate (CAS 5789-77-5) is a chemical compound with molecular formula C12H16O4 and molecular weight 224.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 2-phenoxyethaneperoxoate
Also Known As: tert-Butyl phenoxyperoxyacetate, tert-butyl 2-phenoxyethaneperoxoate, tert-butyl phenoxyethaneperoxoate, 2-Phenoxyperacetic acid 1,1-dimethylethyl ester, PEROXYACETIC ACID, PHENOXY-, TERT-BUTYL ESTER
| Molecular Formula | C12H16O4 |
|---|---|
| Molecular Weight | 224.10 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 44.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 224.10486 |
| Heavy Atoms | 16 |
| Complexity | 214.0 |
Chemical Identifiers
| CAS Number | 5789-77-5 |
|---|---|
| SMILES | CC(C)(C)OOC(=O)COC1=CC=CC=C1 |
| InChIKey | CQQQFUYNHQOSRI-UHFFFAOYSA-N |
Product Overview
tert-Butyl phenoxyperoxyacetate (CAS 5789-77-5), with molecular formula C12H16O4 and molecular weight 224.10 g/mol. IUPAC: tert-butyl 2-phenoxyethaneperoxoate.
Chemical Property Profile of tert-Butyl phenoxyperoxyacetate
Property Insights of tert-Butyl phenoxyperoxyacetate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for tert-Butyl phenoxyperoxyacetate. With a topological polar surface area (TPSA) of 44.8 Ų, tert-Butyl phenoxyperoxyacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl phenoxyperoxyacetate 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 tert-Butyl phenoxyperoxyacetate?
The CAS number of tert-Butyl phenoxyperoxyacetate is 5789-77-5.
What is the molecular formula of tert-Butyl phenoxyperoxyacetate?
The molecular formula of tert-Butyl phenoxyperoxyacetate is C12H16O4.
What is the molecular weight of tert-Butyl phenoxyperoxyacetate?
The molecular weight of tert-Butyl phenoxyperoxyacetate is 224.10 g/mol.
Where can I buy tert-Butyl phenoxyperoxyacetate?
You can request a quote for tert-Butyl phenoxyperoxyacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl phenoxyperoxyacetate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl phenoxyperoxyacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.