4-甲基叔丁苯
TL;DR: 4-甲基叔丁苯 (CAS 98-51-1) is a chemical compound with molecular formula C11H16 and molecular weight 148.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-甲基叔丁苯
1-tert-butyl-4-methylbenzene
Also Known As: 4-tert-Butyltoluene, p-tert-Butyltoluene, 1-tert-Butyl-4-methylbenzene, 1-(tert-Butyl)-4-methylbenzene, p-t-Butyltoluene
| Molecular Formula | C11H16 |
|---|---|
| Molecular Weight | 148.13 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 148.1252 |
| Heavy Atoms | 11 |
| Complexity | 110.0 |
| Melting Point | -52.2 °C |
| Boiling Point | 192.8 °C at 760 mmHg |
| Density | 0.8612 at 20.0 °C - Less dense than water; will float |
| Solubility | less than 1 mg/mL at 63 °F (NTP, 1992) |
| Flash Point | 57.8 °C |
| Vapor Pressure | less than or equal to 1 mmHg at 20.0 °C |
| Refractive Index | 1.4918 @ 20 °C |
Chemical Identifiers
| CAS Number | 98-51-1 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(C)(C)C |
| InChIKey | QCWXDVFBZVHKLV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 20 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-甲基叔丁苯 (CAS 98-51-1), with molecular formula C11H16 and molecular weight 148.13 g/mol. IUPAC: 1-tert-butyl-4-methylbenzene.
Chemical Property Profile of 4-甲基叔丁苯
Property Insights of 4-甲基叔丁苯
The XLogP value of 4.5 indicates that 4-甲基叔丁苯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, 4-甲基叔丁苯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-甲基叔丁苯 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
Frequently Asked Questions
What is the CAS number of 4-甲基叔丁苯?
The CAS number of 4-甲基叔丁苯 is 98-51-1.
What is the molecular formula of 4-甲基叔丁苯?
The molecular formula of 4-甲基叔丁苯 is C11H16.
What is the molecular weight of 4-甲基叔丁苯?
The molecular weight of 4-甲基叔丁苯 is 148.13 g/mol.
Where can I buy 4-甲基叔丁苯?
You can request a quote for 4-甲基叔丁苯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-甲基叔丁苯?
Yes, KEHONG BIO provides custom synthesis services for 4-甲基叔丁苯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.