Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester
TL;DR: Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester (CAS 13013-01-9) is a chemical compound with molecular formula C6H6N6O14 and molecular weight 385.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2,2-trinitroethyl 4,4,4-trinitrobutanoate
Also Known As: Ex302, 2,2,2-trinitroethyl 4,4,4-trinitrobutanoate, BUTYRIC ACID, 4,4,4-TRINITRO-, 2,2,2-TRINITROETHYL ESTER, 4,4,4-Trinitrobutyric acid 2,2,2-trinitroethyl ester, 2,2,2-trinitroethyl-4,4,4-trinitrobutanoate
| Molecular Formula | C6H6N6O14 |
|---|---|
| Molecular Weight | 385.99 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 301.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 6 |
| Exact Mass | 385.9942 |
| Heavy Atoms | 26 |
| Complexity | 580.0 |
Chemical Identifiers
| CAS Number | 13013-01-9 |
|---|---|
| SMILES | C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | IAVWMTSJZOZYCU-UHFFFAOYSA-N |
Product Overview
Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester (CAS 13013-01-9), with molecular formula C6H6N6O14 and molecular weight 385.99 g/mol. IUPAC: 2,2,2-trinitroethyl 4,4,4-trinitrobutanoate.
Chemical Property Profile of Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester
Property Insights of Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester. The TPSA of 301.0 Ų indicates high polarity, suggesting Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester has 0 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester?
The CAS number of Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester is 13013-01-9.
What is the molecular formula of Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester?
The molecular formula of Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester is C6H6N6O14.
What is the molecular weight of Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester?
The molecular weight of Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester is 385.99 g/mol.
Where can I buy Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester?
You can request a quote for Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.