tert-Butyl 2-ethylhexanoate
TL;DR: tert-Butyl 2-ethylhexanoate (CAS 71648-27-6) 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 2-ethylhexanoate
Also Known As: tert-Butyl 2-ethylhexanoate, t-Butyl 2-ethylhexanoate, Isobutyl 2-ethylhexanoate, EINECS 275-755-4, tert-Butyl 2-ethylhexanoate #
| Molecular Formula | C12H24O2 |
|---|---|
| Molecular Weight | 200.18 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 200.17763 |
| Heavy Atoms | 14 |
| Complexity | 168.0 |
Chemical Identifiers
| CAS Number | 71648-27-6 |
|---|---|
| SMILES | CCCCC(CC)C(=O)OC(C)(C)C |
| InChIKey | UWNNZXDNLPNGQJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Butyl 2-ethylhexanoate (CAS 71648-27-6), with molecular formula C12H24O2 and molecular weight 200.18 g/mol. IUPAC: tert-butyl 2-ethylhexanoate.
Chemical Property Profile of tert-Butyl 2-ethylhexanoate
Property Insights of tert-Butyl 2-ethylhexanoate
The XLogP value of 4.0 indicates that tert-Butyl 2-ethylhexanoate 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 2-ethylhexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl 2-ethylhexanoate 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 2-ethylhexanoate?
The CAS number of tert-Butyl 2-ethylhexanoate is 71648-27-6.
What is the molecular formula of tert-Butyl 2-ethylhexanoate?
The molecular formula of tert-Butyl 2-ethylhexanoate is C12H24O2.
What is the molecular weight of tert-Butyl 2-ethylhexanoate?
The molecular weight of tert-Butyl 2-ethylhexanoate is 200.18 g/mol.
Where can I buy tert-Butyl 2-ethylhexanoate?
You can request a quote for tert-Butyl 2-ethylhexanoate 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-ethylhexanoate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl 2-ethylhexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.