丁酸异戊酯
TL;DR: 丁酸异戊酯 (CAS 106-27-4) is a chemical compound with molecular formula C9H18O2 and molecular weight 158.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
丁酸异戊酯
3-methylbutyl butanoate
Also Known As: Isoamyl butyrate, Isopentyl butyrate, 3-Methylbutyl butanoate, Isoamyl butanoate, ISOPENTYL BUTANOATE
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 108.0 |
| Melting Point | -73.2 °C |
| Boiling Point | 179.00 °C. @ 760.00 mm Hg |
| Density | 0.861 - 0.866 |
| Solubility | 118 mg/L @ 25 °C (exp) |
| Refractive Index | 1.409 - 1.414 |
Chemical Identifiers
| CAS Number | 106-27-4 |
|---|---|
| SMILES | CCCC(=O)OCCC(C)C |
| InChIKey | PQLMXFQTAMDXIZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 20 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
丁酸异戊酯 (CAS 106-27-4), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: 3-methylbutyl butanoate.
Chemical Property Profile of 丁酸异戊酯
Property Insights of 丁酸异戊酯
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 丁酸异戊酯. With a topological polar surface area (TPSA) of 26.3 Ų, 丁酸异戊酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 丁酸异戊酯 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 丁酸异戊酯?
The CAS number of 丁酸异戊酯 is 106-27-4.
What is the molecular formula of 丁酸异戊酯?
The molecular formula of 丁酸异戊酯 is C9H18O2.
What is the molecular weight of 丁酸异戊酯?
The molecular weight of 丁酸异戊酯 is 158.13 g/mol.
Where can I buy 丁酸异戊酯?
You can request a quote for 丁酸异戊酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 丁酸异戊酯?
Yes, KEHONG BIO provides custom synthesis services for 丁酸异戊酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.