Pentan-3-yloxymethylbenzene
TL;DR: Pentan-3-yloxymethylbenzene (CAS 68844-26-8) is a chemical compound with molecular formula C12H18O and molecular weight 178.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pentan-3-yloxymethylbenzene
Also Known As: pentan-3-yloxymethylbenzene, {[(Pentan-3-yl)oxy]methyl}benzene
| Molecular Formula | C12H18O |
|---|---|
| Molecular Weight | 178.14 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 9.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 5 |
| Exact Mass | 178.13577 |
| Heavy Atoms | 13 |
| Complexity | 112.0 |
Chemical Identifiers
| CAS Number | 68844-26-8 |
|---|---|
| SMILES | CCC(CC)OCC1=CC=CC=C1 |
| InChIKey | ATBMBRQZHVFRDH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentan-3-yloxymethylbenzene (CAS 68844-26-8), with molecular formula C12H18O and molecular weight 178.14 g/mol. IUPAC: pentan-3-yloxymethylbenzene.
Chemical Property Profile of Pentan-3-yloxymethylbenzene
Property Insights of Pentan-3-yloxymethylbenzene
The XLogP value of 3.4 indicates that Pentan-3-yloxymethylbenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 9.2 Ų, Pentan-3-yloxymethylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentan-3-yloxymethylbenzene has 0 hydrogen bond donor(s) and 1 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 Pentan-3-yloxymethylbenzene?
The CAS number of Pentan-3-yloxymethylbenzene is 68844-26-8.
What is the molecular formula of Pentan-3-yloxymethylbenzene?
The molecular formula of Pentan-3-yloxymethylbenzene is C12H18O.
What is the molecular weight of Pentan-3-yloxymethylbenzene?
The molecular weight of Pentan-3-yloxymethylbenzene is 178.14 g/mol.
Where can I buy Pentan-3-yloxymethylbenzene?
You can request a quote for Pentan-3-yloxymethylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentan-3-yloxymethylbenzene?
Yes, KEHONG BIO provides custom synthesis services for Pentan-3-yloxymethylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.