4-tert-Butyltoluene
TL;DR: 4-tert-Butyltoluene (CAS 98-51-1) 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-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
Application Areas
Top 5 of 20 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C11H16 |
| Molecular Weight | 148.1252 g/mol |
| XLogP | 4.5 |
| Topological Polar Surface Area (TPSA) | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 148.1252 Da |
| Heavy Atoms | 11 |
| Complexity | 110.0 |
| Melting Point | -62 °F (NTP, 1992) |
| Boiling Point | 379 °F at 760 mmHg (NTP, 1992) |
| Density | 0.8612 at 68 °F (NTP, 1992) - Less dense than water; will float |
| Flash Point | 136 °F (NTP, 1992) |
| Vapor Pressure | less than or equal to 1 mmHg at 68 °F (NTP, 1992) |
| Refractive Index | INDEX OF REFRACTION: 1.4918 @ 20 °C |
| Solubility | less than 1 mg/mL at 63 °F (NTP, 1992) |
| SMILES | CC1=CC=C(C=C1)C(C)(C)C |
| InChIKey | QCWXDVFBZVHKLV-UHFFFAOYSA-N |
Product Description
Applications: 4-tert-Butyltoluene is used in complex organic molecule assembly across discovery and process chemistry, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
4-tert-Butyltoluene is a organic building block identified by CAS number 98-51-1 and the molecular formula C11H16 and a molecular weight of 148.13 g/mol. Physically, the compound has a density of 0.8612 at 68 °F (NTP, 1992) - Less dense than water; will float g/cm³, a solubility: less than 1 mg/mL at 63 °F (NTP, 1992). Synonyms include 4-tert-Butyltoluene and p-tert-Butyltoluene.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 4-tert-Butyltoluene
Property Insights of 4-tert-Butyltoluene
The XLogP value of 4.5 indicates that 4-tert-Butyltoluene 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-tert-Butyltoluene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-tert-Butyltoluene 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 4-tert-Butyltoluene?
The CAS number of 4-tert-Butyltoluene is 98-51-1.
What is the molecular formula of 4-tert-Butyltoluene?
The molecular formula of 4-tert-Butyltoluene is C11H16.
What is the molecular weight of 4-tert-Butyltoluene?
The molecular weight of 4-tert-Butyltoluene is 148.1252 g/mol.
What are the applications of 4-tert-Butyltoluene?
4-tert-Butyltoluene is used in complex organic molecule assembly across discovery and process chemistry, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both...
Where can I buy 4-tert-Butyltoluene?
You can request a quote for 4-tert-Butyltoluene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-tert-Butyltoluene?
Yes, CoreyChem provides custom synthesis services for 4-tert-Butyltoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.