Benzyl isobutyrate
TL;DR: Benzyl isobutyrate (CAS 103-28-6) is a chemical compound with molecular formula C11H14O2 and molecular weight 178.09938 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
benzyl 2-methylpropanoate
Also Known As: Benzyl isobutyrate, Benzyl 2-methylpropanoate, Benzyl isobutanoate, Phenylmethyl 2-methylpropanoate, Benzyl 2-methylpropionate
Application Areas
Top 5 of 13 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.09938 g/mol |
| XLogP | 3.0 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 178.09938 Da |
| Heavy Atoms | 13 |
| Complexity | 157.0 |
| Boiling Point | 229.00 to 230.00 °C. @ 760.00 mm Hg |
| Density | 1.000-1.006 |
| Refractive Index | 1.488-1.492 |
| Solubility | insoluble in water and glycerin, soluble in organic solvents, oils |
| SMILES | CC(C)C(=O)OCC1=CC=CC=C1 |
| InChIKey | UIKJRDSCEYGECG-UHFFFAOYSA-N |
Product Description
Applications: Benzyl isobutyrate is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Benzyl isobutyrate (CAS 103-28-6) 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, Benzyl isobutyrate (CAS 103-28-6) has the molecular formula C11H14O2 and a molecular weight of 178.1 g/mol. Reported properties include a density of 1.000-1.006 g/cm³, a solubility: insoluble in water and glycerin, soluble in organic solvents, oils. It is also known as Benzyl isobutyrate and Benzyl 2-methylpropanoate.
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 Benzyl isobutyrate
Property Insights of Benzyl isobutyrate
The XLogP value of 3.0 indicates that Benzyl 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, Benzyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzyl 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 Benzyl isobutyrate?
The CAS number of Benzyl isobutyrate is 103-28-6.
What is the molecular formula of Benzyl isobutyrate?
The molecular formula of Benzyl isobutyrate is C11H14O2.
What is the molecular weight of Benzyl isobutyrate?
The molecular weight of Benzyl isobutyrate is 178.09938 g/mol.
What are the applications of Benzyl isobutyrate?
Benzyl isobutyrate is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Benzyl isobutyrate (CAS 103-28-6)...
Where can I buy Benzyl isobutyrate?
You can request a quote for Benzyl isobutyrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzyl isobutyrate?
Yes, CoreyChem provides custom synthesis services for Benzyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.