4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate
TL;DR: 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate (CAS 63170-40-1) is a chemical compound with molecular formula C8H11Cl3O2 and molecular weight 243.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,1,1-trichlorohex-3-en-2-yl acetate
Also Known As: EINECS 263-980-0, 1,1,1-trichlorohex-3-en-2-yl acetate, 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate, 3-Penten-2-ol,1,1,1-trichloro-4-methyl-, 2-acetate
| Molecular Formula | C8H11Cl3O2 |
|---|---|
| Molecular Weight | 243.98 g/mol |
| LogP | 3.2545 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 243.98247 |
| Heavy Atoms | 13 |
| Complexity | 196.05605 |
Chemical Identifiers
| CAS Number | 63170-40-1 |
|---|---|
| SMILES | CCC=CC(C(Cl)(Cl)Cl)OC(=O)C |
Product Overview
4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate (CAS 63170-40-1), with molecular formula C8H11Cl3O2 and molecular weight 243.98 g/mol. IUPAC: 1,1,1-trichlorohex-3-en-2-yl acetate.
Chemical Property Profile of 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate
Property Insights of 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate
The XLogP value of 3.2545 indicates that 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate 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-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate 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-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate?
The CAS number of 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate is 63170-40-1.
What is the molecular formula of 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate?
The molecular formula of 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate is C8H11Cl3O2.
What is the molecular weight of 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate?
The molecular weight of 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate is 243.98 g/mol.
Where can I buy 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate?
You can request a quote for 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.