2-Methylbutyl salicylate
TL;DR: 2-Methylbutyl salicylate (CAS 5456-77-9) is a chemical compound with molecular formula C12H16O3 and molecular weight 208.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylbutyl 2-hydroxybenzoate
Also Known As: 2-Methylbutyl salicylate, 2-methylbutyl 2-hydroxybenzoate, 2-Methylbutyl salicylate #, Benzoic acid, 2-hydroxy-, 2-methylbutyl ester, 2-METHYLBUTYL-2-HYDROXYBENZOATE
| Molecular Formula | C12H16O3 |
|---|---|
| Molecular Weight | 208.11 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 208.10994 |
| Heavy Atoms | 15 |
| Complexity | 203.0 |
Chemical Identifiers
| CAS Number | 5456-77-9 |
|---|---|
| SMILES | CCC(C)COC(=O)C1=CC=CC=C1O |
| InChIKey | LCMNCRZMVCRJNZ-UHFFFAOYSA-N |
Product Overview
2-Methylbutyl salicylate (CAS 5456-77-9), with molecular formula C12H16O3 and molecular weight 208.11 g/mol. IUPAC: 2-methylbutyl 2-hydroxybenzoate.
Chemical Property Profile of 2-Methylbutyl salicylate
Property Insights of 2-Methylbutyl salicylate
The XLogP value of 4.3 indicates that 2-Methylbutyl salicylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.5 Ų, 2-Methylbutyl salicylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methylbutyl salicylate has 1 hydrogen bond donor(s) and 3 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 2-Methylbutyl salicylate?
The CAS number of 2-Methylbutyl salicylate is 5456-77-9.
What is the molecular formula of 2-Methylbutyl salicylate?
The molecular formula of 2-Methylbutyl salicylate is C12H16O3.
What is the molecular weight of 2-Methylbutyl salicylate?
The molecular weight of 2-Methylbutyl salicylate is 208.11 g/mol.
Where can I buy 2-Methylbutyl salicylate?
You can request a quote for 2-Methylbutyl salicylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylbutyl salicylate?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylbutyl salicylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.