Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester
TL;DR: Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester (CAS 98491-15-7) is a chemical compound with molecular formula C8H9Cl3O2 and molecular weight 241.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylpent-1-yn-3-yl 2,2,2-trichloroacetate
Also Known As: 3-methylpent-1-yn-3-yl trichloroacetate, Trichloroacetic acid 1-ethyl-1-methyl-2-propynyl ester, 4-02-00-00516 (Beilstein Handbook Reference), 3-methylpent-1-yn-3-yl 2,2,2-trichloroacetate, ACETIC ACID, TRICHLORO-, 1-ETHYL-1-METHYL-2-PROPYNYL ESTER
| Molecular Formula | C8H9Cl3O2 |
|---|---|
| Molecular Weight | 241.97 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 241.96681 |
| Heavy Atoms | 13 |
| Complexity | 248.0 |
Chemical Identifiers
| CAS Number | 98491-15-7 |
|---|---|
| SMILES | CCC(C)(C#C)OC(=O)C(Cl)(Cl)Cl |
| InChIKey | CEBMSOIOJPXFRK-UHFFFAOYSA-N |
Product Overview
Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester (CAS 98491-15-7), with molecular formula C8H9Cl3O2 and molecular weight 241.97 g/mol. IUPAC: 3-methylpent-1-yn-3-yl 2,2,2-trichloroacetate.
Chemical Property Profile of Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester
Property Insights of Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester
The XLogP value of 3.2 indicates that Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl 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, Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl 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 Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester?
The CAS number of Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester is 98491-15-7.
What is the molecular formula of Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester?
The molecular formula of Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester is C8H9Cl3O2.
What is the molecular weight of Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester?
The molecular weight of Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester is 241.97 g/mol.
Where can I buy Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester?
You can request a quote for Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester?
Yes, KEHONG BIO provides custom synthesis services for Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.