alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile
TL;DR: alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile (CAS 30568-30-0) is a chemical compound with molecular formula C13H17N and molecular weight 187.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methyl-2-(2,4,6-trimethylphenyl)propanenitrile
Also Known As: 2-Mesityl-2-methylpropanenitrile, 2-methyl-2-(2,4,6-trimethylphenyl)propanenitrile, alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile, I+/-,I+/-,2,4,6-Pentamethylbenzeneacetonitrile, RefChem:318129
| Molecular Formula | C13H17N |
|---|---|
| Molecular Weight | 187.14 g/mol |
| LogP | 3.41304 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 187.1361 |
| Heavy Atoms | 14 |
| Complexity | 371.18198 |
Chemical Identifiers
| CAS Number | 30568-30-0 |
|---|---|
| SMILES | CC1=CC(=C(C(=C1)C)C(C)(C)C#N)C |
Product Overview
alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile (CAS 30568-30-0), with molecular formula C13H17N and molecular weight 187.14 g/mol. IUPAC: 2-methyl-2-(2,4,6-trimethylphenyl)propanenitrile.
Chemical Property Profile of alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile
Property Insights of alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile
The XLogP value of 3.41304 indicates that alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.79 Ų, alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile has 0 hydrogen bond donor(s) and 1 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 alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile?
The CAS number of alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile is 30568-30-0.
What is the molecular formula of alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile?
The molecular formula of alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile is C13H17N.
What is the molecular weight of alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile?
The molecular weight of alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile is 187.14 g/mol.
Where can I buy alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile?
You can request a quote for alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for alpha,alpha,2,4,6-Pentamethylbenzeneacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.