(3,3-Dimethylbutyl)benzene
TL;DR: (3,3-Dimethylbutyl)benzene (CAS 37871-12-8) is a chemical compound with molecular formula C12H18 and molecular weight 162.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,3-dimethylbutylbenzene
Also Known As: 3,3-dimethylbutylbenzene, (3,3-Dimethylbutyl)benzene, tert-butyl ethylbenzene, 1-Phenyl-3,3-dimethylbutane, Benzene, (3,3-dimethylbutyl)-
| Molecular Formula | C12H18 |
|---|---|
| Molecular Weight | 162.14 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 3 |
| Exact Mass | 162.14085 |
| Heavy Atoms | 12 |
| Complexity | 112.0 |
Chemical Identifiers
| CAS Number | 37871-12-8 |
|---|---|
| SMILES | CC(C)(C)CCC1=CC=CC=C1 |
| InChIKey | NKDJZTYRVIGJCG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(3,3-Dimethylbutyl)benzene (CAS 37871-12-8), with molecular formula C12H18 and molecular weight 162.14 g/mol. IUPAC: 3,3-dimethylbutylbenzene.
Chemical Property Profile of (3,3-Dimethylbutyl)benzene
Property Insights of (3,3-Dimethylbutyl)benzene
The XLogP value of 4.9 indicates that (3,3-Dimethylbutyl)benzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, (3,3-Dimethylbutyl)benzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (3,3-Dimethylbutyl)benzene 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 (3,3-Dimethylbutyl)benzene?
The CAS number of (3,3-Dimethylbutyl)benzene is 37871-12-8.
What is the molecular formula of (3,3-Dimethylbutyl)benzene?
The molecular formula of (3,3-Dimethylbutyl)benzene is C12H18.
What is the molecular weight of (3,3-Dimethylbutyl)benzene?
The molecular weight of (3,3-Dimethylbutyl)benzene is 162.14 g/mol.
Where can I buy (3,3-Dimethylbutyl)benzene?
You can request a quote for (3,3-Dimethylbutyl)benzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3,3-Dimethylbutyl)benzene?
Yes, KEHONG BIO provides custom synthesis services for (3,3-Dimethylbutyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.