4,4-Dimethoxybutyronitrile
TL;DR: 4,4-Dimethoxybutyronitrile (CAS 14618-78-1) is a chemical compound with molecular formula C6H11NO2 and molecular weight 129.07898 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4,4-dimethoxybutanenitrile
Also Known As: 4,4-Dimethoxybutanenitrile, 4,4-Dimethoxybutyronitrile, 3-Cyanopropionaldehyde dimethyl acetal, Butanenitrile, 4,4-dimethoxy-, But-3-yn-1-ol
Application Areas
Top 5 of 8 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C6H11NO2 |
| Molecular Weight | 129.07898 g/mol |
| XLogP | 0.1 |
| Topological Polar Surface Area (TPSA) | 42.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 129.07898 Da |
| Heavy Atoms | 9 |
| Complexity | 101.0 |
| SMILES | COC(CCC#N)OC |
| InChIKey | XJHNCGVHPLDMRK-UHFFFAOYSA-N |
Chemical Property Profile of 4,4-Dimethoxybutyronitrile
Property Insights of 4,4-Dimethoxybutyronitrile
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4-Dimethoxybutyronitrile. With a topological polar surface area (TPSA) of 42.3 Ų, 4,4-Dimethoxybutyronitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,4-Dimethoxybutyronitrile has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 4,4-Dimethoxybutyronitrile?
The CAS number of 4,4-Dimethoxybutyronitrile is 14618-78-1.
What is the molecular formula of 4,4-Dimethoxybutyronitrile?
The molecular formula of 4,4-Dimethoxybutyronitrile is C6H11NO2.
What is the molecular weight of 4,4-Dimethoxybutyronitrile?
The molecular weight of 4,4-Dimethoxybutyronitrile is 129.07898 g/mol.
Where can I buy 4,4-Dimethoxybutyronitrile?
You can request a quote for 4,4-Dimethoxybutyronitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4,4-Dimethoxybutyronitrile?
Yes, CoreyChem provides custom synthesis services for 4,4-Dimethoxybutyronitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.