Benzyl Caffeate
TL;DR: Benzyl Caffeate (CAS 1331655-92-5) is a chemical compound with molecular formula C16H14O4 and molecular weight 270.0892 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
benzyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Also Known As: Benzyl caffeate, Caffeic Acid Benzyl Ester, Phenylmethyl caffeate, BN-Caffeate, (E)-Benzyl 3-(3,4-dihydroxyphenyl)acrylate
Technical Specifications
| Molecular Formula | C16H14O4 |
| Molecular Weight | 270.0892 g/mol |
| XLogP | 3.1 |
| Topological Polar Surface Area (TPSA) | 66.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 270.0892 Da |
| Heavy Atoms | 20 |
| Complexity | 333.0 |
| SMILES | C1=CC=C(C=C1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O |
| InChIKey | WWVKQTNONPWVEL-VQHVLOKHSA-N |
Chemical Property Profile of Benzyl Caffeate
Property Insights of Benzyl Caffeate
The XLogP value of 3.1 indicates that Benzyl Caffeate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 66.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyl Caffeate. Following Lipinski's Rule of Five, Benzyl Caffeate has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Benzyl Caffeate?
The CAS number of Benzyl Caffeate is 1331655-92-5.
What is the molecular formula of Benzyl Caffeate?
The molecular formula of Benzyl Caffeate is C16H14O4.
What is the molecular weight of Benzyl Caffeate?
The molecular weight of Benzyl Caffeate is 270.0892 g/mol.
Where can I buy Benzyl Caffeate?
You can request a quote for Benzyl Caffeate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzyl Caffeate?
Yes, CoreyChem provides custom synthesis services for Benzyl Caffeate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.