Tert-butylacetonitrile
TL;DR: Tert-butylacetonitrile (CAS 3785-44-2) 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.
3,3-dimethylbutanenitrile
Also Known As: 3,3-dimethylbutanenitrile, 3,3-Dimethylbutyronitrile, tert-butylacetonitrile, 3,3-Dimethyl-butyronitrile, t-butylacetonitrile
| Molecular Formula | C6H11N |
|---|---|
| Molecular Weight | 97.09 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 97.08915 |
| Heavy Atoms | 7 |
| Complexity | 88.0 |
Chemical Identifiers
| CAS Number | 3785-44-2 |
|---|---|
| SMILES | CC(C)(C)CC#N |
| InChIKey | XFOWYEKVIRMOBI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Tert-butylacetonitrile (CAS 3785-44-2), with molecular formula C6H11N and molecular weight 97.09 g/mol. IUPAC: 3,3-dimethylbutanenitrile.
Chemical Property Profile of Tert-butylacetonitrile
Property Insights of Tert-butylacetonitrile
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tert-butylacetonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, Tert-butylacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Tert-butylacetonitrile 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 Tert-butylacetonitrile?
The CAS number of Tert-butylacetonitrile is 3785-44-2.
What is the molecular formula of Tert-butylacetonitrile?
The molecular formula of Tert-butylacetonitrile is C6H11N.
What is the molecular weight of Tert-butylacetonitrile?
The molecular weight of Tert-butylacetonitrile is 97.09 g/mol.
Where can I buy Tert-butylacetonitrile?
You can request a quote for Tert-butylacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tert-butylacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for Tert-butylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.