4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester
TL;DR: 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester (CAS 83974-01-0) is a chemical compound with molecular formula C11H20O2 and molecular weight 184.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2,2,5-trimethylhex-4-enoate
Also Known As: ethyl 2,2,5-trimethylhex-4-enoate, Ethyl 2,2,5-trimethyl-4-hexenoate, Ethyl 2,2,5-trimethyl-4-hexenoate #, ethyl 2,2,5,5-tetramethylpent-4-enoate, 2,2,5-trimethyl-4-hexenoic acid ethyl ester
| Molecular Formula | C11H20O2 |
|---|---|
| Molecular Weight | 184.15 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 184.14633 |
| Heavy Atoms | 13 |
| Complexity | 198.0 |
Chemical Identifiers
| CAS Number | 83974-01-0 |
|---|---|
| SMILES | CCOC(=O)C(C)(C)CC=C(C)C |
| InChIKey | GHXNOADWTDSHDJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester (CAS 83974-01-0), with molecular formula C11H20O2 and molecular weight 184.15 g/mol. IUPAC: ethyl 2,2,5-trimethylhex-4-enoate.
Chemical Property Profile of 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester
Property Insights of 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester
The XLogP value of 3.3 indicates that 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester 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 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester?
The CAS number of 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester is 83974-01-0.
What is the molecular formula of 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester?
The molecular formula of 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester is C11H20O2.
What is the molecular weight of 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester?
The molecular weight of 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester is 184.15 g/mol.
Where can I buy 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester?
You can request a quote for 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.