2-Methylallyl isobutyrate
TL;DR: 2-Methylallyl isobutyrate (CAS 816-73-9) is a chemical compound with molecular formula C8H14O2 and molecular weight 142.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylprop-2-enyl 2-methylpropanoate
Also Known As: 2-Methylallyl isobutyrate, Methallylisobutyrat, 2-methylprop-2-enyl 2-methylpropanoate, Isobutyric acid, 2-methylallyl ester, 2-methylallyl 2-methylpropanoate
| Molecular Formula | C8H14O2 |
|---|---|
| Molecular Weight | 142.10 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 142.09938 |
| Heavy Atoms | 10 |
| Complexity | 136.0 |
Chemical Identifiers
| CAS Number | 816-73-9 |
|---|---|
| SMILES | CC(C)C(=O)OCC(=C)C |
| InChIKey | SMCDNXLLJDMHQF-UHFFFAOYSA-N |
Product Overview
2-Methylallyl isobutyrate (CAS 816-73-9), with molecular formula C8H14O2 and molecular weight 142.10 g/mol. IUPAC: 2-methylprop-2-enyl 2-methylpropanoate.
Chemical Property Profile of 2-Methylallyl isobutyrate
Property Insights of 2-Methylallyl isobutyrate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Methylallyl isobutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, 2-Methylallyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methylallyl 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 2-Methylallyl isobutyrate?
The CAS number of 2-Methylallyl isobutyrate is 816-73-9.
What is the molecular formula of 2-Methylallyl isobutyrate?
The molecular formula of 2-Methylallyl isobutyrate is C8H14O2.
What is the molecular weight of 2-Methylallyl isobutyrate?
The molecular weight of 2-Methylallyl isobutyrate is 142.10 g/mol.
Where can I buy 2-Methylallyl isobutyrate?
You can request a quote for 2-Methylallyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylallyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylallyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.