3-Methyl-5-phenylpentanenitrile
TL;DR: 3-Methyl-5-phenylpentanenitrile (CAS 54089-83-7) is a chemical compound with molecular formula C12H15N and molecular weight 173.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-5-phenylpentanenitrile
Also Known As: 3-Methyl-5-phenylpentanenitrile, hydrocitronitril, Citralis nitrile, Benzenepentanenitrile, beta-methyl-, beta-Methylbenzenepentanenitrile
| Molecular Formula | C12H15N |
|---|---|
| Molecular Weight | 173.12 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 4 |
| Exact Mass | 173.12045 |
| Heavy Atoms | 13 |
| Complexity | 171.0 |
Chemical Identifiers
| CAS Number | 54089-83-7 |
|---|---|
| SMILES | CC(CCC1=CC=CC=C1)CC#N |
| InChIKey | UIHGITHJVWASPE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methyl-5-phenylpentanenitrile (CAS 54089-83-7), with molecular formula C12H15N and molecular weight 173.12 g/mol. IUPAC: 3-methyl-5-phenylpentanenitrile.
Chemical Property Profile of 3-Methyl-5-phenylpentanenitrile
Property Insights of 3-Methyl-5-phenylpentanenitrile
The XLogP value of 3.2 indicates that 3-Methyl-5-phenylpentanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, 3-Methyl-5-phenylpentanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-5-phenylpentanenitrile 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 3-Methyl-5-phenylpentanenitrile?
The CAS number of 3-Methyl-5-phenylpentanenitrile is 54089-83-7.
What is the molecular formula of 3-Methyl-5-phenylpentanenitrile?
The molecular formula of 3-Methyl-5-phenylpentanenitrile is C12H15N.
What is the molecular weight of 3-Methyl-5-phenylpentanenitrile?
The molecular weight of 3-Methyl-5-phenylpentanenitrile is 173.12 g/mol.
Where can I buy 3-Methyl-5-phenylpentanenitrile?
You can request a quote for 3-Methyl-5-phenylpentanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-5-phenylpentanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-5-phenylpentanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.