Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester
TL;DR: Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester (CAS 57392-48-0) is a chemical compound with molecular formula C8H13Cl3O2 and molecular weight 246.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2,2-trichloroethyl 4-methylpentanoate
Also Known As: 2,2,2-trichloroethyl 4-methylpentanoate, Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester, Pentanoic acid,4-methyl,2,2,2-trichloroethyl ester, Pentanoic acid, 4-methyl-, 2,2,2-trichloroethyl ester, RefChem:368211
| Molecular Formula | C8H13Cl3O2 |
|---|---|
| Molecular Weight | 246.00 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 245.99811 |
| Heavy Atoms | 13 |
| Complexity | 163.0 |
Chemical Identifiers
| CAS Number | 57392-48-0 |
|---|---|
| SMILES | CC(C)CCC(=O)OCC(Cl)(Cl)Cl |
| InChIKey | GGNAUVDISWUXRK-UHFFFAOYSA-N |
Product Overview
Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester (CAS 57392-48-0), with molecular formula C8H13Cl3O2 and molecular weight 246.00 g/mol. IUPAC: 2,2,2-trichloroethyl 4-methylpentanoate.
Chemical Property Profile of Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester
Property Insights of Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester
The XLogP value of 3.6 indicates that Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl 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, Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl 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 Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester?
The CAS number of Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester is 57392-48-0.
What is the molecular formula of Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester?
The molecular formula of Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester is C8H13Cl3O2.
What is the molecular weight of Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester?
The molecular weight of Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester is 246.00 g/mol.
Where can I buy Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester?
You can request a quote for Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Pentanoic acid, 4-methyl, 2,2,2-trichloroethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.