Methyl 4,4,4-trichloro-2-methylbutanoate
TL;DR: Methyl 4,4,4-trichloro-2-methylbutanoate (CAS 20101-83-1) is a chemical compound with molecular formula C6H9Cl3O2 and molecular weight 217.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4,4,4-trichloro-2-methylbutanoate
Also Known As: Methyl 4,4,4-trichloro-2-methylbutanoate, methyl 2-methyl-4,4,4-trichlorobutyrate, Methyl 4,4,4-trichloro-2-methylbutanoate #, J1.088.464K, 2-Methyl-4,4,4-trichlorobutyric acid methyl ester
| Molecular Formula | C6H9Cl3O2 |
|---|---|
| Molecular Weight | 217.97 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 217.96681 |
| Heavy Atoms | 11 |
| Complexity | 141.0 |
Chemical Identifiers
| CAS Number | 20101-83-1 |
|---|---|
| SMILES | CC(CC(Cl)(Cl)Cl)C(=O)OC |
| InChIKey | OVRCUXGUFNYSTQ-UHFFFAOYSA-N |
Product Overview
Methyl 4,4,4-trichloro-2-methylbutanoate (CAS 20101-83-1), with molecular formula C6H9Cl3O2 and molecular weight 217.97 g/mol. IUPAC: methyl 4,4,4-trichloro-2-methylbutanoate.
Chemical Property Profile of Methyl 4,4,4-trichloro-2-methylbutanoate
Property Insights of Methyl 4,4,4-trichloro-2-methylbutanoate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4,4,4-trichloro-2-methylbutanoate. With a topological polar surface area (TPSA) of 26.3 Ų, Methyl 4,4,4-trichloro-2-methylbutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4,4,4-trichloro-2-methylbutanoate 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 Methyl 4,4,4-trichloro-2-methylbutanoate?
The CAS number of Methyl 4,4,4-trichloro-2-methylbutanoate is 20101-83-1.
What is the molecular formula of Methyl 4,4,4-trichloro-2-methylbutanoate?
The molecular formula of Methyl 4,4,4-trichloro-2-methylbutanoate is C6H9Cl3O2.
What is the molecular weight of Methyl 4,4,4-trichloro-2-methylbutanoate?
The molecular weight of Methyl 4,4,4-trichloro-2-methylbutanoate is 217.97 g/mol.
Where can I buy Methyl 4,4,4-trichloro-2-methylbutanoate?
You can request a quote for Methyl 4,4,4-trichloro-2-methylbutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4,4,4-trichloro-2-methylbutanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4,4,4-trichloro-2-methylbutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.