Piperonyl isobutyrate
TL;DR: Piperonyl isobutyrate (CAS 5461-08-5) is a chemical compound with molecular formula C12H14O4 and molecular weight 222.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-benzodioxol-5-ylmethyl 2-methylpropanoate
Also Known As: Piperonyl isobutyrate, piperonylisobutyrat, Piperonylisobutyrate, Piperonyl 2-methylpropanoate, Heliotropyl 2-methylpropanoate
| Molecular Formula | C12H14O4 |
|---|---|
| Molecular Weight | 222.09 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 44.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 222.0892 |
| Heavy Atoms | 16 |
| Complexity | 251.0 |
| Density | 1.154-1.160 |
| Solubility | insoluble in water; soluble in organic solvents, oils |
| Refractive Index | 1.506-1.513 |
Chemical Identifiers
| CAS Number | 5461-08-5 |
|---|---|
| SMILES | CC(C)C(=O)OCC1=CC2=C(C=C1)OCO2 |
| InChIKey | RQULTIASPCVEFO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Piperonyl isobutyrate (CAS 5461-08-5), with molecular formula C12H14O4 and molecular weight 222.09 g/mol. IUPAC: 1,3-benzodioxol-5-ylmethyl 2-methylpropanoate.
Chemical Property Profile of Piperonyl isobutyrate
Property Insights of Piperonyl isobutyrate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Piperonyl isobutyrate. With a topological polar surface area (TPSA) of 44.8 Ų, Piperonyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Piperonyl isobutyrate has 0 hydrogen bond donor(s) and 4 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 Piperonyl isobutyrate?
The CAS number of Piperonyl isobutyrate is 5461-08-5.
What is the molecular formula of Piperonyl isobutyrate?
The molecular formula of Piperonyl isobutyrate is C12H14O4.
What is the molecular weight of Piperonyl isobutyrate?
The molecular weight of Piperonyl isobutyrate is 222.09 g/mol.
Where can I buy Piperonyl isobutyrate?
You can request a quote for Piperonyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Piperonyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for Piperonyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.