1-Butyl-3-methylbenzene
TL;DR: 1-Butyl-3-methylbenzene (CAS 1595-04-6) is a chemical compound with molecular formula C11H16 and molecular weight 148.1252 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-butyl-3-methylbenzene
Also Known As: 1-butyl-3-methylbenzene, m-Butyltoluene, Benzene, 1-butyl-3-methyl-, 3-Butyltoluene, iso-Pentylbenzene
Application Areas
Top 5 of 10 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C11H16 |
| Molecular Weight | 148.1252 g/mol |
| XLogP | 4.7 |
| Topological Polar Surface Area (TPSA) | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 3 |
| Exact Mass | 148.1252 Da |
| Heavy Atoms | 11 |
| Complexity | 96.0 |
| SMILES | CCCCC1=CC=CC(=C1)C |
| InChIKey | OAPCPUDMDJIBOQ-UHFFFAOYSA-N |
Chemical Property Profile of 1-Butyl-3-methylbenzene
Property Insights of 1-Butyl-3-methylbenzene
The XLogP value of 4.7 indicates that 1-Butyl-3-methylbenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, 1-Butyl-3-methylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Butyl-3-methylbenzene has 0 hydrogen bond donor(s) and 0 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-Butyl-3-methylbenzene?
The CAS number of 1-Butyl-3-methylbenzene is 1595-04-6.
What is the molecular formula of 1-Butyl-3-methylbenzene?
The molecular formula of 1-Butyl-3-methylbenzene is C11H16.
What is the molecular weight of 1-Butyl-3-methylbenzene?
The molecular weight of 1-Butyl-3-methylbenzene is 148.1252 g/mol.
Where can I buy 1-Butyl-3-methylbenzene?
You can request a quote for 1-Butyl-3-methylbenzene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Butyl-3-methylbenzene?
Yes, CoreyChem provides custom synthesis services for 1-Butyl-3-methylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.