1-Methylpropyl isobutyrate
TL;DR: 1-Methylpropyl isobutyrate (CAS 23412-21-7) is a chemical compound with molecular formula C8H16O2 and molecular weight 144.11504 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
butan-2-yl 2-methylpropanoate
Also Known As: 1-Methylpropyl isobutyrate, butan-2-yl 2-methylpropanoate, sec-butyl 2-methylpropanoate, isobutyric acid s-butyl ester, 2-Methylpropanoic acid 1-methylpropyl ester
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H16O2 |
| Molecular Weight | 144.11504 g/mol |
| XLogP | 2.8 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 144.11504 Da |
| Heavy Atoms | 10 |
| Complexity | 108.0 |
| SMILES | CCC(C)OC(=O)C(C)C |
| InChIKey | HLIYSUDZNWPHKZ-UHFFFAOYSA-N |
Chemical Property Profile of 1-Methylpropyl isobutyrate
Property Insights of 1-Methylpropyl isobutyrate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Methylpropyl isobutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, 1-Methylpropyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Methylpropyl 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 1-Methylpropyl isobutyrate?
The CAS number of 1-Methylpropyl isobutyrate is 23412-21-7.
What is the molecular formula of 1-Methylpropyl isobutyrate?
The molecular formula of 1-Methylpropyl isobutyrate is C8H16O2.
What is the molecular weight of 1-Methylpropyl isobutyrate?
The molecular weight of 1-Methylpropyl isobutyrate is 144.11504 g/mol.
Where can I buy 1-Methylpropyl isobutyrate?
You can request a quote for 1-Methylpropyl isobutyrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Methylpropyl isobutyrate?
Yes, CoreyChem provides custom synthesis services for 1-Methylpropyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.