1-Phenylbutyl benzoate
TL;DR: 1-Phenylbutyl benzoate (CAS 58687-90-4) is a chemical compound with molecular formula C17H18O2 and molecular weight 254.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-phenylbutyl benzoate
Also Known As: 1-phenylbutyl benzoate, Benzoic acid alpha-propylbenzyl ester, J3.537.891J
| Molecular Formula | C17H18O2 |
|---|---|
| Molecular Weight | 254.13 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 254.13068 |
| Heavy Atoms | 19 |
| Complexity | 262.0 |
Chemical Identifiers
| CAS Number | 58687-90-4 |
|---|---|
| SMILES | CCCC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2 |
| InChIKey | XTSOJMRTLATSNA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Phenylbutyl benzoate (CAS 58687-90-4), with molecular formula C17H18O2 and molecular weight 254.13 g/mol. IUPAC: 1-phenylbutyl benzoate.
Chemical Property Profile of 1-Phenylbutyl benzoate
Property Insights of 1-Phenylbutyl benzoate
The XLogP value of 4.6 indicates that 1-Phenylbutyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 1-Phenylbutyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Phenylbutyl benzoate 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 1-Phenylbutyl benzoate?
The CAS number of 1-Phenylbutyl benzoate is 58687-90-4.
What is the molecular formula of 1-Phenylbutyl benzoate?
The molecular formula of 1-Phenylbutyl benzoate is C17H18O2.
What is the molecular weight of 1-Phenylbutyl benzoate?
The molecular weight of 1-Phenylbutyl benzoate is 254.13 g/mol.
Where can I buy 1-Phenylbutyl benzoate?
You can request a quote for 1-Phenylbutyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Phenylbutyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 1-Phenylbutyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.