丁酸异丁酯
TL;DR: 丁酸异丁酯 (CAS 539-90-2) is a chemical compound with molecular formula C8H16O2 and molecular weight 144.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
丁酸异丁酯
2-methylpropyl butanoate
Also Known As: Isobutyl butyrate, Isobutyl butanoate, 2-Methylpropyl butanoate, Isobutyl n-butyrate, Isobutyl-n-butyrate
| Molecular Formula | C8H16O2 |
|---|---|
| Molecular Weight | 144.12 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 144.11504 |
| Heavy Atoms | 10 |
| Complexity | 97.0 |
| Boiling Point | 156.90 °C. @ 760.00 mm Hg |
| Density | 0.858-0.863 |
| Solubility | soluble in most fixed oils; slightly soluble in water; insoluble in glycerol |
| Refractive Index | 1.402-1.405 |
Chemical Identifiers
| CAS Number | 539-90-2 |
|---|---|
| SMILES | CCCC(=O)OCC(C)C |
| InChIKey | RGFNRWTWDWVHDD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 20 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
丁酸异丁酯 (CAS 539-90-2), with molecular formula C8H16O2 and molecular weight 144.12 g/mol. IUPAC: 2-methylpropyl butanoate.
Chemical Property Profile of 丁酸异丁酯
Property Insights of 丁酸异丁酯
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 丁酸异丁酯. With a topological polar surface area (TPSA) of 26.3 Ų, 丁酸异丁酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 丁酸异丁酯 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 丁酸异丁酯?
The CAS number of 丁酸异丁酯 is 539-90-2.
What is the molecular formula of 丁酸异丁酯?
The molecular formula of 丁酸异丁酯 is C8H16O2.
What is the molecular weight of 丁酸异丁酯?
The molecular weight of 丁酸异丁酯 is 144.12 g/mol.
Where can I buy 丁酸异丁酯?
You can request a quote for 丁酸异丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 丁酸异丁酯?
Yes, KEHONG BIO provides custom synthesis services for 丁酸异丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.