tert-Butyl octanoate
TL;DR: tert-Butyl octanoate (CAS 5457-66-9) is a chemical compound with molecular formula C12H24O2 and molecular weight 200.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl octanoate
Also Known As: tert-Butyl octanoate, Tert-butyl-octanoate, t-butyl octanoate, tert-Butyl octanoate #, octanoic acid tert-butyl ester
| Molecular Formula | C12H24O2 |
|---|---|
| Molecular Weight | 200.18 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 8 |
| Exact Mass | 200.17763 |
| Heavy Atoms | 14 |
| Complexity | 156.0 |
Chemical Identifiers
| CAS Number | 5457-66-9 |
|---|---|
| SMILES | CCCCCCCC(=O)OC(C)(C)C |
| InChIKey | BRHAUGJKIFZHDU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Butyl octanoate (CAS 5457-66-9), with molecular formula C12H24O2 and molecular weight 200.18 g/mol. IUPAC: tert-butyl octanoate.
Chemical Property Profile of tert-Butyl octanoate
Property Insights of tert-Butyl octanoate
The XLogP value of 4.1 indicates that tert-Butyl octanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, tert-Butyl octanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl octanoate has 0 hydrogen bond donor(s) and 2 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 octanoate?
The CAS number of tert-Butyl octanoate is 5457-66-9.
What is the molecular formula of tert-Butyl octanoate?
The molecular formula of tert-Butyl octanoate is C12H24O2.
What is the molecular weight of tert-Butyl octanoate?
The molecular weight of tert-Butyl octanoate is 200.18 g/mol.
Where can I buy tert-Butyl octanoate?
You can request a quote for tert-Butyl octanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl octanoate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl octanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.