乙酸仲丁酯
TL;DR: 乙酸仲丁酯 (CAS 105-46-4) is a chemical compound with molecular formula C6H12O2 and molecular weight 116.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
乙酸仲丁酯
butan-2-yl acetate
Also Known As: SEC-BUTYL ACETATE, dl-sec-Butyl acetate, 2-Butyl acetate, butan-2-yl acetate, sec-Butyl ethanoate
| Molecular Formula | C6H12O2 |
|---|---|
| Molecular Weight | 116.08 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 116.08373 |
| Heavy Atoms | 8 |
| Complexity | 78.0 |
| Melting Point | -73.3 °C |
| Boiling Point | 112.2 °C at 760 mmHg |
| Density | 0.872 at 20.0 °C - Less dense than water; will float |
| Solubility | 0.8 % (NIOSH, 2024) |
| Flash Point | 16.7 °C |
| Vapor Pressure | 51.7 mmHg |
| Refractive Index | 1.3888 at 20 °C |
Chemical Identifiers
| CAS Number | 105-46-4 |
|---|---|
| SMILES | CCC(C)OC(=O)C |
| InChIKey | DCKVNWZUADLDEH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
乙酸仲丁酯 (CAS 105-46-4), with molecular formula C6H12O2 and molecular weight 116.08 g/mol. IUPAC: butan-2-yl acetate.
Chemical Property Profile of 乙酸仲丁酯
Property Insights of 乙酸仲丁酯
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 乙酸仲丁酯. With a topological polar surface area (TPSA) of 26.3 Ų, 乙酸仲丁酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 乙酸仲丁酯 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 乙酸仲丁酯?
The CAS number of 乙酸仲丁酯 is 105-46-4.
What is the molecular formula of 乙酸仲丁酯?
The molecular formula of 乙酸仲丁酯 is C6H12O2.
What is the molecular weight of 乙酸仲丁酯?
The molecular weight of 乙酸仲丁酯 is 116.08 g/mol.
Where can I buy 乙酸仲丁酯?
You can request a quote for 乙酸仲丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乙酸仲丁酯?
Yes, KEHONG BIO provides custom synthesis services for 乙酸仲丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.