丁酸戊酯
TL;DR: 丁酸戊酯 (CAS 540-18-1) 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.
丁酸戊酯
pentyl butanoate
Also Known As: Amyl butyrate, Pentyl butanoate, PENTYL BUTYRATE, n-Amyl butyrate, Amyl butanoate
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 99.0 |
| Melting Point | -73.2 °C |
| Boiling Point | 185.00 to 187.00 °C. @ 760.00 mm Hg |
| Density | 0.863-0.866 |
| Solubility | 0.06 mg/mL at 20 °C |
| Flash Point | 57.2 °C (NFPA, 2010) |
| Refractive Index | 1.409-1.414 |
Chemical Identifiers
| CAS Number | 540-18-1 |
|---|---|
| SMILES | CCCCCOC(=O)CCC |
| InChIKey | CFNJLPHOBMVMNS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
丁酸戊酯 (CAS 540-18-1), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: pentyl butanoate.
Chemical Property Profile of 丁酸戊酯
Property Insights of 丁酸戊酯
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 丁酸戊酯. With a topological polar surface area (TPSA) of 26.3 Ų, 丁酸戊酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 丁酸戊酯 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 丁酸戊酯?
The CAS number of 丁酸戊酯 is 540-18-1.
What is the molecular formula of 丁酸戊酯?
The molecular formula of 丁酸戊酯 is C9H18O2.
What is the molecular weight of 丁酸戊酯?
The molecular weight of 丁酸戊酯 is 158.13 g/mol.
Where can I buy 丁酸戊酯?
You can request a quote for 丁酸戊酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 丁酸戊酯?
Yes, KEHONG BIO provides custom synthesis services for 丁酸戊酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.