苯甲酸仲丁酯
TL;DR: 苯甲酸仲丁酯 (CAS 3306-36-3) is a chemical compound with molecular formula C11H14O2 and molecular weight 178.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
苯甲酸仲丁酯
butan-2-yl benzoate
Also Known As: sec-Butyl benzoate, butan-2-yl benzoate, 2-butyl benzoate, S-BUTYL BENZOATE, 1-Methylpropyl benzoate
| Molecular Formula | C11H14O2 |
|---|---|
| Molecular Weight | 178.10 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 178.09938 |
| Heavy Atoms | 13 |
| Complexity | 159.0 |
Chemical Identifiers
| CAS Number | 3306-36-3 |
|---|---|
| SMILES | CCC(C)OC(=O)C1=CC=CC=C1 |
| InChIKey | LSLWNAOQPPLHSW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
苯甲酸仲丁酯 (CAS 3306-36-3), with molecular formula C11H14O2 and molecular weight 178.10 g/mol. IUPAC: butan-2-yl benzoate.
Chemical Property Profile of 苯甲酸仲丁酯
Property Insights of 苯甲酸仲丁酯
The XLogP value of 3.7 indicates that 苯甲酸仲丁酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 苯甲酸仲丁酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 苯甲酸仲丁酯 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 苯甲酸仲丁酯?
The CAS number of 苯甲酸仲丁酯 is 3306-36-3.
What is the molecular formula of 苯甲酸仲丁酯?
The molecular formula of 苯甲酸仲丁酯 is C11H14O2.
What is the molecular weight of 苯甲酸仲丁酯?
The molecular weight of 苯甲酸仲丁酯 is 178.10 g/mol.
Where can I buy 苯甲酸仲丁酯?
You can request a quote for 苯甲酸仲丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 苯甲酸仲丁酯?
Yes, KEHONG BIO provides custom synthesis services for 苯甲酸仲丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.