Trimethyl aconitate
TL;DR: Trimethyl aconitate (CAS 56547-01-4) is a chemical compound with molecular formula C9H12O6 and molecular weight 216.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
trimethyl prop-1-ene-1,2,3-tricarboxylate
Also Known As: Trimethyl aconitate, 3-Hydroxy-2-ethyl-4-pyrone, trans-Aconitic Acid Trimethyl Ester, trimethyl prop-1-ene-1,2,3-tricarboxylate, trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate
| Molecular Formula | C9H12O6 |
|---|---|
| Molecular Weight | 216.06 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 78.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 216.06339 |
| Heavy Atoms | 15 |
| Complexity | 291.0 |
Chemical Identifiers
| CAS Number | 56547-01-4 |
|---|---|
| SMILES | COC(=O)CC(=CC(=O)OC)C(=O)OC |
| InChIKey | DZAIBGWGBBQGPZ-UHFFFAOYSA-N |
Product Overview
Trimethyl aconitate (CAS 56547-01-4), with molecular formula C9H12O6 and molecular weight 216.06 g/mol. IUPAC: trimethyl prop-1-ene-1,2,3-tricarboxylate.
Chemical Property Profile of Trimethyl aconitate
Property Insights of Trimethyl aconitate
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Trimethyl aconitate. The TPSA of 78.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Trimethyl aconitate. Following Lipinski's Rule of Five, Trimethyl aconitate has 0 hydrogen bond donor(s) and 6 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 Trimethyl aconitate?
The CAS number of Trimethyl aconitate is 56547-01-4.
What is the molecular formula of Trimethyl aconitate?
The molecular formula of Trimethyl aconitate is C9H12O6.
What is the molecular weight of Trimethyl aconitate?
The molecular weight of Trimethyl aconitate is 216.06 g/mol.
Where can I buy Trimethyl aconitate?
You can request a quote for Trimethyl aconitate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trimethyl aconitate?
Yes, KEHONG BIO provides custom synthesis services for Trimethyl aconitate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.