Isobutyl phenylacetate
TL;DR: Isobutyl phenylacetate (CAS 102-13-6) is a chemical compound with molecular formula C12H16O2 and molecular weight 192.11504 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-methylpropyl 2-phenylacetate
Also Known As: Isobutyl phenylacetate, Isobutyl 2-phenylacetate, 2-Methylpropyl phenylacetate, Iphaneine, Isobutyl phenylethanoate
Application Areas
Top 5 of 12 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H16O2 |
| Molecular Weight | 192.11504 g/mol |
| XLogP | 3.2 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 192.11504 Da |
| Heavy Atoms | 14 |
| Complexity | 169.0 |
| Boiling Point | 247.00 °C. @ 760.00 mm Hg |
| Density | 0.984-0.988 |
| Refractive Index | 1.484-1.488 |
| Solubility | 93 mg/L @ 20 °C (exp) |
| SMILES | CC(C)COC(=O)CC1=CC=CC=C1 |
| InChIKey | RJASFPFZACBKBE-UHFFFAOYSA-N |
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
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 192.11504 g/mol.
Where can I buy Isobutyl phenylacetate?
You can request a quote for Isobutyl phenylacetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isobutyl phenylacetate?
Yes, CoreyChem provides custom synthesis services for Isobutyl phenylacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.