Phenyl isobutyrate
TL;DR: Phenyl isobutyrate (CAS 64545-28-4) is a chemical compound with molecular formula C10H12O2 and molecular weight 164.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
phenyl 2-methylpropanoate
Also Known As: Phenyl isobutyrate, Phenyl 2-methylpropanoate, Isobutyric Acid Phenyl Ester, Not Available, Phenyl isobutanoate
| Molecular Formula | C10H12O2 |
|---|---|
| Molecular Weight | 164.08 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 164.08372 |
| Heavy Atoms | 12 |
| Complexity | 146.0 |
Chemical Identifiers
| CAS Number | 64545-28-4 |
|---|---|
| SMILES | CC(C)C(=O)OC1=CC=CC=C1 |
| InChIKey | PIZOACXKIKXRDJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Phenyl isobutyrate (CAS 64545-28-4), with molecular formula C10H12O2 and molecular weight 164.08 g/mol. IUPAC: phenyl 2-methylpropanoate.
Chemical Property Profile of Phenyl isobutyrate
Property Insights of Phenyl isobutyrate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Phenyl isobutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, Phenyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Phenyl isobutyrate 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 Phenyl isobutyrate?
The CAS number of Phenyl isobutyrate is 64545-28-4.
What is the molecular formula of Phenyl isobutyrate?
The molecular formula of Phenyl isobutyrate is C10H12O2.
What is the molecular weight of Phenyl isobutyrate?
The molecular weight of Phenyl isobutyrate is 164.08 g/mol.
Where can I buy Phenyl isobutyrate?
You can request a quote for Phenyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phenyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for Phenyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.