Butyl vanillate
TL;DR: Butyl vanillate (CAS 5348-74-3) is a chemical compound with molecular formula C12H16O4 and molecular weight 224.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 4-hydroxy-3-methoxybenzoate
Also Known As: Butyl vanillate, butylvanillate, butyl 4-hydroxy-3-methoxybenzoate, Vanillic acid, n-butyl ester, Vanillic acid butyl ester
| Molecular Formula | C12H16O4 |
|---|---|
| Molecular Weight | 224.10 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 224.10486 |
| Heavy Atoms | 16 |
| Complexity | 217.0 |
Chemical Identifiers
| CAS Number | 5348-74-3 |
|---|---|
| SMILES | CCCCOC(=O)C1=CC(=C(C=C1)O)OC |
| InChIKey | TUOSEEPBHUCCAO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butyl vanillate (CAS 5348-74-3), with molecular formula C12H16O4 and molecular weight 224.10 g/mol. IUPAC: butyl 4-hydroxy-3-methoxybenzoate.
Chemical Property Profile of Butyl vanillate
Property Insights of Butyl vanillate
The XLogP value of 3.0 indicates that Butyl vanillate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.8 Ų, Butyl vanillate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl vanillate has 1 hydrogen bond donor(s) and 4 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 Butyl vanillate?
The CAS number of Butyl vanillate is 5348-74-3.
What is the molecular formula of Butyl vanillate?
The molecular formula of Butyl vanillate is C12H16O4.
What is the molecular weight of Butyl vanillate?
The molecular weight of Butyl vanillate is 224.10 g/mol.
Where can I buy Butyl vanillate?
You can request a quote for Butyl vanillate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl vanillate?
Yes, KEHONG BIO provides custom synthesis services for Butyl vanillate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.