Ethyl 4-butylbenzoate
TL;DR: Ethyl 4-butylbenzoate (CAS 85100-62-5) is a chemical compound with molecular formula C13H18O2 and molecular weight 206.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-butylbenzoate
Also Known As: Ethyl 4-butylbenzoate, 4-Butylbenzoic acid ethyl ester, starbld0010339, Ethyl 4-butylbenzoate #, 4-Butylbenzoic acid, ethyl ester
| Molecular Formula | C13H18O2 |
|---|---|
| Molecular Weight | 206.13 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 206.13068 |
| Heavy Atoms | 15 |
| Complexity | 181.0 |
Chemical Identifiers
| CAS Number | 85100-62-5 |
|---|---|
| SMILES | CCCCC1=CC=C(C=C1)C(=O)OCC |
| InChIKey | NKAVJELRFJVPEE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 4-butylbenzoate (CAS 85100-62-5), with molecular formula C13H18O2 and molecular weight 206.13 g/mol. IUPAC: ethyl 4-butylbenzoate.
Chemical Property Profile of Ethyl 4-butylbenzoate
Property Insights of Ethyl 4-butylbenzoate
The XLogP value of 4.4 indicates that Ethyl 4-butylbenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Ethyl 4-butylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4-butylbenzoate 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 Ethyl 4-butylbenzoate?
The CAS number of Ethyl 4-butylbenzoate is 85100-62-5.
What is the molecular formula of Ethyl 4-butylbenzoate?
The molecular formula of Ethyl 4-butylbenzoate is C13H18O2.
What is the molecular weight of Ethyl 4-butylbenzoate?
The molecular weight of Ethyl 4-butylbenzoate is 206.13 g/mol.
Where can I buy Ethyl 4-butylbenzoate?
You can request a quote for Ethyl 4-butylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-butylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-butylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.