Isobutyl phenylacetate
TL;DR: Isobutyl phenylacetate (CAS 102-13-6) is a chemical compound with molecular formula C12H16O2 and molecular weight 192.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylpropyl 2-phenylacetate
Also Known As: Isobutyl phenylacetate, Isobutyl 2-phenylacetate, 2-Methylpropyl phenylacetate, Iphaneine, Isobutyl phenylethanoate
| Molecular Formula | C12H16O2 |
|---|---|
| Molecular Weight | 192.12 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 192.11504 |
| Heavy Atoms | 14 |
| Complexity | 169.0 |
| Boiling Point | 247.00 °C. @ 760.00 mm Hg |
| Density | 0.984-0.988 |
| Solubility | 93 mg/L @ 20 °C (exp) |
| Refractive Index | 1.484-1.488 |
Chemical Identifiers
| CAS Number | 102-13-6 |
|---|---|
| SMILES | CC(C)COC(=O)CC1=CC=CC=C1 |
| InChIKey | RJASFPFZACBKBE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isobutyl phenylacetate (CAS 102-13-6), with molecular formula C12H16O2 and molecular weight 192.12 g/mol. IUPAC: 2-methylpropyl 2-phenylacetate.
Chemical Property Profile of Isobutyl phenylacetate
Property Insights of Isobutyl phenylacetate
The XLogP value of 3.2 indicates that Isobutyl phenylacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Isobutyl phenylacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl 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 Isobutyl phenylacetate?
The CAS number of Isobutyl phenylacetate is 102-13-6.
What is the molecular formula of Isobutyl phenylacetate?
The molecular formula of Isobutyl phenylacetate is C12H16O2.
What is the molecular weight of Isobutyl phenylacetate?
The molecular weight of Isobutyl phenylacetate is 192.12 g/mol.
Where can I buy Isobutyl phenylacetate?
You can request a quote for Isobutyl phenylacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl phenylacetate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl phenylacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.