2-Butoxyethyl benzoate
TL;DR: 2-Butoxyethyl benzoate (CAS 5451-76-3) is a chemical compound with molecular formula C13H18O3 and molecular weight 222.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-butoxyethyl benzoate
Also Known As: 2-Butoxyethyl benzoate, 2-Butoxyethanol benzoate, 2-ISOBUTOXYETHYL BENZOATE, Ethanol, benzoate, butoxyethyl benzoate
| Molecular Formula | C13H18O3 |
|---|---|
| Molecular Weight | 222.13 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 8 |
| Exact Mass | 222.1256 |
| Heavy Atoms | 16 |
| Complexity | 186.0 |
Chemical Identifiers
| CAS Number | 5451-76-3 |
|---|---|
| SMILES | CCCCOCCOC(=O)C1=CC=CC=C1 |
| InChIKey | NMBQBIACXMPEQB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Butoxyethyl benzoate (CAS 5451-76-3), with molecular formula C13H18O3 and molecular weight 222.13 g/mol. IUPAC: 2-butoxyethyl benzoate.
Chemical Property Profile of 2-Butoxyethyl benzoate
Property Insights of 2-Butoxyethyl benzoate
The XLogP value of 3.1 indicates that 2-Butoxyethyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 35.5 Ų, 2-Butoxyethyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Butoxyethyl benzoate has 0 hydrogen bond donor(s) and 3 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 2-Butoxyethyl benzoate?
The CAS number of 2-Butoxyethyl benzoate is 5451-76-3.
What is the molecular formula of 2-Butoxyethyl benzoate?
The molecular formula of 2-Butoxyethyl benzoate is C13H18O3.
What is the molecular weight of 2-Butoxyethyl benzoate?
The molecular weight of 2-Butoxyethyl benzoate is 222.13 g/mol.
Where can I buy 2-Butoxyethyl benzoate?
You can request a quote for 2-Butoxyethyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Butoxyethyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 2-Butoxyethyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.