3-Ethylheptanenitrile
TL;DR: 3-Ethylheptanenitrile (CAS 2571-05-3) is a chemical compound with molecular formula CCCCC(CC)CC#N and molecular weight 139.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethylheptanenitrile
Also Known As: 3-ethylheptanenitrile, 3-ethyl-heptanenitrile, 3-n-heptyl-acetonitrile, Heptanenitrile, 3-ethyl-,, Heptanenitrile, 3-ethyl-
| Molecular Formula | CCCCC(CC)CC#N |
|---|---|
| Molecular Weight | 139.14 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 5 |
| Exact Mass | 139.1361 |
| Heavy Atoms | 10 |
| Complexity | 109.0 |
Chemical Identifiers
| CAS Number | 2571-05-3 |
|---|---|
| SMILES | CCCCC(CC)CC#N |
| InChIKey | SNZMXYKDANOXRV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Ethylheptanenitrile (CAS 2571-05-3), with molecular formula CCCCC(CC)CC#N and molecular weight 139.14 g/mol. IUPAC: 3-ethylheptanenitrile.
Chemical Property Profile of 3-Ethylheptanenitrile
Property Insights of 3-Ethylheptanenitrile
The XLogP value of 3.4 indicates that 3-Ethylheptanenitrile 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-Ethylheptanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Ethylheptanenitrile 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-Ethylheptanenitrile?
The CAS number of 3-Ethylheptanenitrile is 2571-05-3.
What is the molecular formula of 3-Ethylheptanenitrile?
The molecular formula of 3-Ethylheptanenitrile is CCCCC(CC)CC#N.
What is the molecular weight of 3-Ethylheptanenitrile?
The molecular weight of 3-Ethylheptanenitrile is 139.14 g/mol.
Where can I buy 3-Ethylheptanenitrile?
You can request a quote for 3-Ethylheptanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Ethylheptanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Ethylheptanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.