tert-Butyl hexanoate
TL;DR: tert-Butyl hexanoate (CAS 2492-18-4) is a chemical compound with molecular formula C10H20O2 and molecular weight 172.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl hexanoate
Also Known As: tert-Butyl hexanoate, starbld0030072, tert-Butyl hexanoate #, Hexanoic acid, 1,1-dimethylethyl ester, hexanoic acid tert-butyl ester
| Molecular Formula | C10H20O2 |
|---|---|
| Molecular Weight | 172.15 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 172.14633 |
| Heavy Atoms | 12 |
| Complexity | 133.0 |
Chemical Identifiers
| CAS Number | 2492-18-4 |
|---|---|
| SMILES | CCCCCC(=O)OC(C)(C)C |
| InChIKey | DANUJARGWMPVQX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Butyl hexanoate (CAS 2492-18-4), with molecular formula C10H20O2 and molecular weight 172.15 g/mol. IUPAC: tert-butyl hexanoate.
Chemical Property Profile of tert-Butyl hexanoate
Property Insights of tert-Butyl hexanoate
The XLogP value of 3.0 indicates that tert-Butyl hexanoate 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 hexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl hexanoate 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 hexanoate?
The CAS number of tert-Butyl hexanoate is 2492-18-4.
What is the molecular formula of tert-Butyl hexanoate?
The molecular formula of tert-Butyl hexanoate is C10H20O2.
What is the molecular weight of tert-Butyl hexanoate?
The molecular weight of tert-Butyl hexanoate is 172.15 g/mol.
Where can I buy tert-Butyl hexanoate?
You can request a quote for tert-Butyl hexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl hexanoate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl hexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.