1-Methylbutyl trichloroacetate
TL;DR: 1-Methylbutyl trichloroacetate (CAS 78031-35-3) is a chemical compound with molecular formula C7H11Cl3O2 and molecular weight 231.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pentan-2-yl 2,2,2-trichloroacetate
Also Known As: 1-Methylbutyl trichloroacetate, Pentan-2-yl trichloroacetate, Trichloroacetic acid, 2-pentyl ester, 1-Methylbutyl trichloroacetate #, pentan-2-yl 2,2,2-trichloroacetate
| Molecular Formula | C7H11Cl3O2 |
|---|---|
| Molecular Weight | 231.98 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 231.98247 |
| Heavy Atoms | 12 |
| Complexity | 153.0 |
Chemical Identifiers
| CAS Number | 78031-35-3 |
|---|---|
| SMILES | CCCC(C)OC(=O)C(Cl)(Cl)Cl |
| InChIKey | GKGUCQJRCNVBMU-UHFFFAOYSA-N |
Product Overview
1-Methylbutyl trichloroacetate (CAS 78031-35-3), with molecular formula C7H11Cl3O2 and molecular weight 231.98 g/mol. IUPAC: pentan-2-yl 2,2,2-trichloroacetate.
Chemical Property Profile of 1-Methylbutyl trichloroacetate
Property Insights of 1-Methylbutyl trichloroacetate
The XLogP value of 3.7 indicates that 1-Methylbutyl trichloroacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 1-Methylbutyl trichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Methylbutyl trichloroacetate 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 1-Methylbutyl trichloroacetate?
The CAS number of 1-Methylbutyl trichloroacetate is 78031-35-3.
What is the molecular formula of 1-Methylbutyl trichloroacetate?
The molecular formula of 1-Methylbutyl trichloroacetate is C7H11Cl3O2.
What is the molecular weight of 1-Methylbutyl trichloroacetate?
The molecular weight of 1-Methylbutyl trichloroacetate is 231.98 g/mol.
Where can I buy 1-Methylbutyl trichloroacetate?
You can request a quote for 1-Methylbutyl trichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Methylbutyl trichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for 1-Methylbutyl trichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.