Allyl isobutyrate
TL;DR: Allyl isobutyrate (CAS 15727-77-2) is a chemical compound with molecular formula C7H12O2 and molecular weight 128.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
prop-2-enyl 2-methylpropanoate
Also Known As: Allyl isobutyrate, allylisobutyrate, Allylisobutyrat, prop-2-en-1-yl 2-methylpropanoate, prop-2-enyl 2-methylpropanoate
| Molecular Formula | C7H12O2 |
|---|---|
| Molecular Weight | 128.08 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 128.08372 |
| Heavy Atoms | 9 |
| Complexity | 105.0 |
Chemical Identifiers
| CAS Number | 15727-77-2 |
|---|---|
| SMILES | CC(C)C(=O)OCC=C |
| InChIKey | QNBDJTKBKITRJI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Allyl isobutyrate (CAS 15727-77-2), with molecular formula C7H12O2 and molecular weight 128.08 g/mol. IUPAC: prop-2-enyl 2-methylpropanoate.
Chemical Property Profile of Allyl isobutyrate
Property Insights of Allyl isobutyrate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Allyl isobutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, Allyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Allyl 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 Allyl isobutyrate?
The CAS number of Allyl isobutyrate is 15727-77-2.
What is the molecular formula of Allyl isobutyrate?
The molecular formula of Allyl isobutyrate is C7H12O2.
What is the molecular weight of Allyl isobutyrate?
The molecular weight of Allyl isobutyrate is 128.08 g/mol.
Where can I buy Allyl isobutyrate?
You can request a quote for Allyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Allyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for Allyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.