Benzyl isobutyrate
TL;DR: Benzyl isobutyrate (CAS 103-28-6) is a chemical compound with molecular formula C11H14O2 and molecular weight 178.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 2-methylpropanoate
Also Known As: Benzyl isobutyrate, Benzyl 2-methylpropanoate, Benzyl isobutanoate, Phenylmethyl 2-methylpropanoate, Benzyl 2-methylpropionate
| Molecular Formula | C11H14O2 |
|---|---|
| Molecular Weight | 178.10 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 178.09938 |
| Heavy Atoms | 13 |
| Complexity | 157.0 |
| Boiling Point | 229.00 to 230.00 °C. @ 760.00 mm Hg |
| Density | 1.000-1.006 |
| Solubility | insoluble in water and glycerin, soluble in organic solvents, oils |
| Refractive Index | 1.488-1.492 |
Chemical Identifiers
| CAS Number | 103-28-6 |
|---|---|
| SMILES | CC(C)C(=O)OCC1=CC=CC=C1 |
| InChIKey | UIKJRDSCEYGECG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzyl isobutyrate (CAS 103-28-6), with molecular formula C11H14O2 and molecular weight 178.10 g/mol. IUPAC: benzyl 2-methylpropanoate.
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
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 178.10 g/mol.
Where can I buy Benzyl isobutyrate?
You can request a quote for Benzyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.