3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile
TL;DR: 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile (CAS 59598-30-0) is a chemical compound with molecular formula C13H15NO and molecular weight 201.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-oxo-2-(2,4,6-trimethylphenyl)butanenitrile
Also Known As: 2-mesityl-3-oxobutanenitrile, 3-oxo-2-(2,4,6-trimethylphenyl)butanenitrile, Benzeneacetonitrile, a-acetyl-2,4,6-trimethyl-
| Molecular Formula | C13H15NO |
|---|---|
| Molecular Weight | 201.12 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 201.11537 |
| Heavy Atoms | 15 |
| Complexity | 276.0 |
Chemical Identifiers
| CAS Number | 59598-30-0 |
|---|---|
| SMILES | CC1=CC(=C(C(=C1)C)C(C#N)C(=O)C)C |
| InChIKey | OOKIZJOABHCBAB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile (CAS 59598-30-0), with molecular formula C13H15NO and molecular weight 201.12 g/mol. IUPAC: 3-oxo-2-(2,4,6-trimethylphenyl)butanenitrile.
Chemical Property Profile of 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile
Property Insights of 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile. With a topological polar surface area (TPSA) of 40.9 Ų, 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile has 0 hydrogen bond donor(s) and 2 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-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile?
The CAS number of 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile is 59598-30-0.
What is the molecular formula of 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile?
The molecular formula of 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile is C13H15NO.
What is the molecular weight of 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile?
The molecular weight of 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile is 201.12 g/mol.
Where can I buy 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile?
You can request a quote for 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Oxo-2-(2,4,6-trimethylphenyl)butanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.