2-Methylbutyl benzoate
TL;DR: 2-Methylbutyl benzoate (CAS 52513-03-8) is a chemical compound with molecular formula C12H16O2 and molecular weight 192.11504 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-methylbutyl benzoate
Also Known As: 2-Methylbutyl benzoate, Magnesium,ethenyliodo, 2-methylbutylbenzoate, 2-methyl butyl benzoate, 1-Butanol, 2-methyl-, benzoate
Application Areas
Top 5 of 1 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H16O2 |
| Molecular Weight | 192.11504 g/mol |
| XLogP | 4.0 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 192.11504 Da |
| Heavy Atoms | 14 |
| Complexity | 171.0 |
| SMILES | CCC(C)COC(=O)C1=CC=CC=C1 |
| InChIKey | PYZHESNNAPENLQ-UHFFFAOYSA-N |
Chemical Property Profile of 2-Methylbutyl benzoate
Property Insights of 2-Methylbutyl benzoate
The XLogP value of 4.0 indicates that 2-Methylbutyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 2-Methylbutyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methylbutyl benzoate 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 2-Methylbutyl benzoate?
The CAS number of 2-Methylbutyl benzoate is 52513-03-8.
What is the molecular formula of 2-Methylbutyl benzoate?
The molecular formula of 2-Methylbutyl benzoate is C12H16O2.
What is the molecular weight of 2-Methylbutyl benzoate?
The molecular weight of 2-Methylbutyl benzoate is 192.11504 g/mol.
Where can I buy 2-Methylbutyl benzoate?
You can request a quote for 2-Methylbutyl benzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Methylbutyl benzoate?
Yes, CoreyChem provides custom synthesis services for 2-Methylbutyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.