Benzeneacetic acid, 6-ethyl-3-octyl ester
TL;DR: Benzeneacetic acid, 6-ethyl-3-octyl ester (CAS 959232-99-6) is a chemical compound with molecular formula C18H28O2 and molecular weight 276.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-ethyloctan-3-yl 2-phenylacetate
Also Known As: 6-ethyloctan-3-yl phenylacetate, 1,4-Diethylhexyl phenylacetate #, 6-ethyloctan-3-yl 2-phenylacetate, Benzeneacetic acid, 6-ethyl-3-octyl ester, Benzeneacetic acid, 1,4-diethylhexyl ester
| Molecular Formula | C18H28O2 |
|---|---|
| Molecular Weight | 276.21 g/mol |
| LogP | 5.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 10 |
| Exact Mass | 276.20892 |
| Heavy Atoms | 20 |
| Complexity | 252.0 |
Chemical Identifiers
| CAS Number | 959232-99-6 |
|---|---|
| SMILES | CCC(CC)CCC(CC)OC(=O)CC1=CC=CC=C1 |
| InChIKey | XVUJVCFWWKASMV-UHFFFAOYSA-N |
Product Overview
Benzeneacetic acid, 6-ethyl-3-octyl ester (CAS 959232-99-6), with molecular formula C18H28O2 and molecular weight 276.21 g/mol. IUPAC: 6-ethyloctan-3-yl 2-phenylacetate.
Chemical Property Profile of Benzeneacetic acid, 6-ethyl-3-octyl ester
Property Insights of Benzeneacetic acid, 6-ethyl-3-octyl ester
The XLogP value of 5.8 indicates that Benzeneacetic acid, 6-ethyl-3-octyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Benzeneacetic acid, 6-ethyl-3-octyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzeneacetic acid, 6-ethyl-3-octyl ester has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzeneacetic acid, 6-ethyl-3-octyl ester?
The CAS number of Benzeneacetic acid, 6-ethyl-3-octyl ester is 959232-99-6.
What is the molecular formula of Benzeneacetic acid, 6-ethyl-3-octyl ester?
The molecular formula of Benzeneacetic acid, 6-ethyl-3-octyl ester is C18H28O2.
What is the molecular weight of Benzeneacetic acid, 6-ethyl-3-octyl ester?
The molecular weight of Benzeneacetic acid, 6-ethyl-3-octyl ester is 276.21 g/mol.
Where can I buy Benzeneacetic acid, 6-ethyl-3-octyl ester?
You can request a quote for Benzeneacetic acid, 6-ethyl-3-octyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzeneacetic acid, 6-ethyl-3-octyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzeneacetic acid, 6-ethyl-3-octyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.