3-Phenylpropyl isobutyrate
TL;DR: 3-Phenylpropyl isobutyrate (CAS 103-58-2) is a chemical compound with molecular formula C13H18O2 and molecular weight 206.13068 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-phenylpropyl 2-methylpropanoate
Also Known As: 3-Phenylpropyl isobutyrate, Hydrocinnamyl isobutyrate, 3-Phenylpropyl 2-methylpropanoate, 3-phenyl propyl isobutyrate, Aspulvinone H
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C13H18O2 |
| Molecular Weight | 206.13068 g/mol |
| XLogP | 3.6 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 206.13068 Da |
| Heavy Atoms | 15 |
| Complexity | 181.0 |
| Boiling Point | 282.00 °C. @ 760.00 mm Hg |
| Density | 0.975-0.981 |
| Refractive Index | 1.483-1.493 |
| Solubility | insoluble in water; soluble in oils |
| SMILES | CC(C)C(=O)OCCCC1=CC=CC=C1 |
| InChIKey | VBTAKMZSMFMLGT-UHFFFAOYSA-N |
Product Description
Applications: 3-Phenylpropyl isobutyrate is used in pharmaceutical synthesis routes and API production, as well as surfactant and detergent formulations. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 3-Phenylpropyl isobutyrate (CAS 103-58-2) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
A pharmaceutical intermediate supplied by CoreyChem, 3-Phenylpropyl isobutyrate (CAS 103-58-2) has the molecular formula C13H18O2 and a molecular weight of 206.13 g/mol. Reported properties include a density of 0.975-0.981 g/cm³, a solubility: insoluble in water; soluble in oils. It is also known as 3-Phenylpropyl isobutyrate and Hydrocinnamyl isobutyrate.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 3-Phenylpropyl isobutyrate
Property Insights of 3-Phenylpropyl isobutyrate
The XLogP value of 3.6 indicates that 3-Phenylpropyl isobutyrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 3-Phenylpropyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Phenylpropyl 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
What is the CAS number of 3-Phenylpropyl isobutyrate?
The CAS number of 3-Phenylpropyl isobutyrate is 103-58-2.
What is the molecular formula of 3-Phenylpropyl isobutyrate?
The molecular formula of 3-Phenylpropyl isobutyrate is C13H18O2.
What is the molecular weight of 3-Phenylpropyl isobutyrate?
The molecular weight of 3-Phenylpropyl isobutyrate is 206.13068 g/mol.
What are the applications of 3-Phenylpropyl isobutyrate?
3-Phenylpropyl isobutyrate is used in pharmaceutical synthesis routes and API production, as well as surfactant and detergent formulations. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 3-Phenylpropyl isobutyrate (CAS 103-58-2) with custom synthesis...
Where can I buy 3-Phenylpropyl isobutyrate?
You can request a quote for 3-Phenylpropyl isobutyrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Phenylpropyl isobutyrate?
Yes, CoreyChem provides custom synthesis services for 3-Phenylpropyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.