3-甲基丁酸2-苯氧乙基酯
TL;DR: 3-甲基丁酸2-苯氧乙基酯 (CAS 58214-96-3) is a chemical compound with molecular formula C13H18O3 and molecular weight 222.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-甲基丁酸2-苯氧乙基酯
2-phenoxyethyl 3-methylbutanoate
Also Known As: 2-Phenoxyethyl isovalerate, 2-phenoxyethyl 3-methylbutanoate, phenoxyethyl isovalerate, Ethanol,2-phenoxy-,formate, 2-phenoxyethyl 3-methylbutyrate
| Molecular Formula | C13H18O3 |
|---|---|
| Molecular Weight | 222.13 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 222.1256 |
| Heavy Atoms | 16 |
| Complexity | 195.0 |
Chemical Identifiers
| CAS Number | 58214-96-3 |
|---|---|
| SMILES | CC(C)CC(=O)OCCOC1=CC=CC=C1 |
| InChIKey | YZUZZKHORGLGEC-UHFFFAOYSA-N |
Product Overview
3-甲基丁酸2-苯氧乙基酯 (CAS 58214-96-3), with molecular formula C13H18O3 and molecular weight 222.13 g/mol. IUPAC: 2-phenoxyethyl 3-methylbutanoate.
Chemical Property Profile of 3-甲基丁酸2-苯氧乙基酯
Property Insights of 3-甲基丁酸2-苯氧乙基酯
The XLogP value of 3.0 indicates that 3-甲基丁酸2-苯氧乙基酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 35.5 Ų, 3-甲基丁酸2-苯氧乙基酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-甲基丁酸2-苯氧乙基酯 has 0 hydrogen bond donor(s) and 3 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 3-甲基丁酸2-苯氧乙基酯?
The CAS number of 3-甲基丁酸2-苯氧乙基酯 is 58214-96-3.
What is the molecular formula of 3-甲基丁酸2-苯氧乙基酯?
The molecular formula of 3-甲基丁酸2-苯氧乙基酯 is C13H18O3.
What is the molecular weight of 3-甲基丁酸2-苯氧乙基酯?
The molecular weight of 3-甲基丁酸2-苯氧乙基酯 is 222.13 g/mol.
Where can I buy 3-甲基丁酸2-苯氧乙基酯?
You can request a quote for 3-甲基丁酸2-苯氧乙基酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-甲基丁酸2-苯氧乙基酯?
Yes, KEHONG BIO provides custom synthesis services for 3-甲基丁酸2-苯氧乙基酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.