Butyric acid, 4,4,4-trinitro-, tert-butyl ester
TL;DR: Butyric acid, 4,4,4-trinitro-, tert-butyl ester (CAS 13013-00-8) is a chemical compound with molecular formula C8H13N3O8 and molecular weight 279.07025 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
tert-butyl 4,4,4-trinitrobutanoate
Also Known As: 4,4,4-Trinitrobutyric acid tert-butyl ester, tert-butyl 4,4,4-trinitrobutanoate, BUTYRIC ACID, 4,4,4-TRINITRO-, tert-BUTYL ESTER
Technical Specifications
| Molecular Formula | C8H13N3O8 |
| Molecular Weight | 279.07025 g/mol |
| XLogP | 1.2 |
| Topological Polar Surface Area (TPSA) | 164.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 279.07025 Da |
| Heavy Atoms | 19 |
| Complexity | 360.0 |
| SMILES | CC(C)(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | GSUBLWBKEJUNBQ-UHFFFAOYSA-N |
Chemical Property Profile of Butyric acid, 4,4,4-trinitro-, tert-butyl ester
Property Insights of Butyric acid, 4,4,4-trinitro-, tert-butyl ester
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyric acid, 4,4,4-trinitro-, tert-butyl ester. The TPSA of 164.0 Ų indicates high polarity, suggesting Butyric acid, 4,4,4-trinitro-, tert-butyl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Butyric acid, 4,4,4-trinitro-, tert-butyl ester has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Butyric acid, 4,4,4-trinitro-, tert-butyl ester?
The CAS number of Butyric acid, 4,4,4-trinitro-, tert-butyl ester is 13013-00-8.
What is the molecular formula of Butyric acid, 4,4,4-trinitro-, tert-butyl ester?
The molecular formula of Butyric acid, 4,4,4-trinitro-, tert-butyl ester is C8H13N3O8.
What is the molecular weight of Butyric acid, 4,4,4-trinitro-, tert-butyl ester?
The molecular weight of Butyric acid, 4,4,4-trinitro-, tert-butyl ester is 279.07025 g/mol.
Where can I buy Butyric acid, 4,4,4-trinitro-, tert-butyl ester?
You can request a quote for Butyric acid, 4,4,4-trinitro-, tert-butyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Butyric acid, 4,4,4-trinitro-, tert-butyl ester?
Yes, CoreyChem provides custom synthesis services for Butyric acid, 4,4,4-trinitro-, tert-butyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.