4-Methylpentanenitrile
TL;DR: 4-Methylpentanenitrile (CAS 542-54-1) is a chemical compound with molecular formula C6H11N and molecular weight 97.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylpentanenitrile
Also Known As: Isocapronitrile, 4-Methylpentanenitrile, Isoamyl cyanide, 4-Methylvaleronitrile, Pentanenitrile, 4-methyl-
| Molecular Formula | C6H11N |
|---|---|
| Molecular Weight | 97.09 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 97.08915 |
| Heavy Atoms | 7 |
| Complexity | 75.0 |
| Vapor Pressure | 3.69 [mmHg] |
Chemical Identifiers
| CAS Number | 542-54-1 |
|---|---|
| SMILES | CC(C)CCC#N |
| InChIKey | DUJMVKJJUANUMQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methylpentanenitrile (CAS 542-54-1), with molecular formula C6H11N and molecular weight 97.09 g/mol. IUPAC: 4-methylpentanenitrile.
Chemical Property Profile of 4-Methylpentanenitrile
Property Insights of 4-Methylpentanenitrile
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methylpentanenitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 4-Methylpentanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methylpentanenitrile 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 4-Methylpentanenitrile?
The CAS number of 4-Methylpentanenitrile is 542-54-1.
What is the molecular formula of 4-Methylpentanenitrile?
The molecular formula of 4-Methylpentanenitrile is C6H11N.
What is the molecular weight of 4-Methylpentanenitrile?
The molecular weight of 4-Methylpentanenitrile is 97.09 g/mol.
Where can I buy 4-Methylpentanenitrile?
You can request a quote for 4-Methylpentanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methylpentanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Methylpentanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.