邻苯二甲酸单丁酯
TL;DR: 邻苯二甲酸单丁酯 (CAS 131-70-4) is a chemical compound with molecular formula C12H14O4 and molecular weight 222.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
邻苯二甲酸单丁酯
2-butoxycarbonylbenzoic acid
Also Known As: MONOBUTYL PHTHALATE, 2-(Butoxycarbonyl)benzoic acid, Butyl hydrogen phthalate, Mono-n-butyl phthalate, Monobutylphthalate
| Molecular Formula | C12H14O4 |
|---|---|
| Molecular Weight | 222.09 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 222.0892 |
| Heavy Atoms | 16 |
| Complexity | 249.0 |
| Melting Point | 73.5 °C |
Chemical Identifiers
| CAS Number | 131-70-4 |
|---|---|
| SMILES | CCCCOC(=O)C1=CC=CC=C1C(=O)O |
| InChIKey | YZBOVSFWWNVKRJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
邻苯二甲酸单丁酯 (CAS 131-70-4), with molecular formula C12H14O4 and molecular weight 222.09 g/mol. IUPAC: 2-butoxycarbonylbenzoic acid.
Chemical Property Profile of 邻苯二甲酸单丁酯
Property Insights of 邻苯二甲酸单丁酯
The XLogP value of 3.1 indicates that 邻苯二甲酸单丁酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 邻苯二甲酸单丁酯. Following Lipinski's Rule of Five, 邻苯二甲酸单丁酯 has 1 hydrogen bond donor(s) and 4 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 邻苯二甲酸单丁酯?
The CAS number of 邻苯二甲酸单丁酯 is 131-70-4.
What is the molecular formula of 邻苯二甲酸单丁酯?
The molecular formula of 邻苯二甲酸单丁酯 is C12H14O4.
What is the molecular weight of 邻苯二甲酸单丁酯?
The molecular weight of 邻苯二甲酸单丁酯 is 222.09 g/mol.
Where can I buy 邻苯二甲酸单丁酯?
You can request a quote for 邻苯二甲酸单丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 邻苯二甲酸单丁酯?
Yes, KEHONG BIO provides custom synthesis services for 邻苯二甲酸单丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.