1,4-Benzenedicarboxylic acid, 1-butyl ester
TL;DR: 1,4-Benzenedicarboxylic acid, 1-butyl ester (CAS 1818-06-0) 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.
4-butoxycarbonylbenzoic acid
Also Known As: 4-(butoxycarbonyl)benzoic acid, 4-butoxycarbonylbenzoic acid, 1,4-Benzenedicarboxylic acid, monobutyl ester, Terephthalic acid 1-butyl ester, 1,4-Benzenedicarboxylic acid, 1-butyl ester
| Molecular Formula | C12H14O4 |
|---|---|
| Molecular Weight | 222.09 g/mol |
| LogP | 3.5 |
| 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 | 241.0 |
Chemical Identifiers
| CAS Number | 1818-06-0 |
|---|---|
| SMILES | CCCCOC(=O)C1=CC=C(C=C1)C(=O)O |
| InChIKey | QLUQHFODHZKSDT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,4-Benzenedicarboxylic acid, 1-butyl ester (CAS 1818-06-0), with molecular formula C12H14O4 and molecular weight 222.09 g/mol. IUPAC: 4-butoxycarbonylbenzoic acid.
Chemical Property Profile of 1,4-Benzenedicarboxylic acid, 1-butyl ester
Property Insights of 1,4-Benzenedicarboxylic acid, 1-butyl ester
The XLogP value of 3.5 indicates that 1,4-Benzenedicarboxylic acid, 1-butyl ester 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 1,4-Benzenedicarboxylic acid, 1-butyl ester. Following Lipinski's Rule of Five, 1,4-Benzenedicarboxylic acid, 1-butyl ester 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 1,4-Benzenedicarboxylic acid, 1-butyl ester?
The CAS number of 1,4-Benzenedicarboxylic acid, 1-butyl ester is 1818-06-0.
What is the molecular formula of 1,4-Benzenedicarboxylic acid, 1-butyl ester?
The molecular formula of 1,4-Benzenedicarboxylic acid, 1-butyl ester is C12H14O4.
What is the molecular weight of 1,4-Benzenedicarboxylic acid, 1-butyl ester?
The molecular weight of 1,4-Benzenedicarboxylic acid, 1-butyl ester is 222.09 g/mol.
Where can I buy 1,4-Benzenedicarboxylic acid, 1-butyl ester?
You can request a quote for 1,4-Benzenedicarboxylic acid, 1-butyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-Benzenedicarboxylic acid, 1-butyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1,4-Benzenedicarboxylic acid, 1-butyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.