Isopropyl Phenylacetate
TL;DR: Isopropyl Phenylacetate (CAS 4861-85-2) is a chemical compound with molecular formula C11H14O2 and molecular weight 178.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 2-phenylacetate
Also Known As: Isopropyl phenylacetate, Isopropyl 2-phenylacetate, propan-2-yl 2-phenylacetate, Isopropyl alpha-toluate, 1-Methylethyl benzeneacetate
| Molecular Formula | C11H14O2 |
|---|---|
| Molecular Weight | 178.10 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 178.09938 |
| Heavy Atoms | 13 |
| Complexity | 157.0 |
| Boiling Point | 486 to 253.9 °C at 760 mmHg |
| Density | 1.3 at 21.5 °C |
| Solubility | less than 1 mg/mL at 68.9 °F (NTP, 1992) |
| Flash Point | 95.0 °C |
| Refractive Index | 1.483-1.491 |
Chemical Identifiers
| CAS Number | 4861-85-2 |
|---|---|
| SMILES | CC(C)OC(=O)CC1=CC=CC=C1 |
| InChIKey | SSMBXPJYHMZLOJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl Phenylacetate (CAS 4861-85-2), with molecular formula C11H14O2 and molecular weight 178.10 g/mol. IUPAC: propan-2-yl 2-phenylacetate.
Chemical Property Profile of Isopropyl Phenylacetate
Property Insights of Isopropyl Phenylacetate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl Phenylacetate. With a topological polar surface area (TPSA) of 26.3 Ų, Isopropyl Phenylacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl Phenylacetate 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 Isopropyl Phenylacetate?
The CAS number of Isopropyl Phenylacetate is 4861-85-2.
What is the molecular formula of Isopropyl Phenylacetate?
The molecular formula of Isopropyl Phenylacetate is C11H14O2.
What is the molecular weight of Isopropyl Phenylacetate?
The molecular weight of Isopropyl Phenylacetate is 178.10 g/mol.
Where can I buy Isopropyl Phenylacetate?
You can request a quote for Isopropyl Phenylacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl Phenylacetate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl Phenylacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.