1,3-Dimethylbutyl salicylate
TL;DR: 1,3-Dimethylbutyl salicylate (CAS 17086-35-0) is a chemical compound with molecular formula C13H18O3 and molecular weight 222.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylpentan-2-yl 2-hydroxybenzoate
Also Known As: 1,3-DIMETHYLBUTYL SALICYLATE, DIISOPROPYL O-HYDROXYBENZOATE, Salicylic acid, 1,3-dimethylbutyl ester, 4-methylpentan-2-yl 2-hydroxybenzoate, Benzoic acid, 2-hydroxy-, 1,3-dimethylbutyl ester
| Molecular Formula | C13H18O3 |
|---|---|
| Molecular Weight | 222.13 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 222.1256 |
| Heavy Atoms | 16 |
| Complexity | 225.0 |
Chemical Identifiers
| CAS Number | 17086-35-0 |
|---|---|
| SMILES | CC(C)CC(C)OC(=O)C1=CC=CC=C1O |
| InChIKey | GNMPSEKNTMEWQO-UHFFFAOYSA-N |
Product Overview
1,3-Dimethylbutyl salicylate (CAS 17086-35-0), with molecular formula C13H18O3 and molecular weight 222.13 g/mol. IUPAC: 4-methylpentan-2-yl 2-hydroxybenzoate.
Chemical Property Profile of 1,3-Dimethylbutyl salicylate
Property Insights of 1,3-Dimethylbutyl salicylate
The XLogP value of 4.5 indicates that 1,3-Dimethylbutyl 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, 1,3-Dimethylbutyl salicylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Dimethylbutyl 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 1,3-Dimethylbutyl salicylate?
The CAS number of 1,3-Dimethylbutyl salicylate is 17086-35-0.
What is the molecular formula of 1,3-Dimethylbutyl salicylate?
The molecular formula of 1,3-Dimethylbutyl salicylate is C13H18O3.
What is the molecular weight of 1,3-Dimethylbutyl salicylate?
The molecular weight of 1,3-Dimethylbutyl salicylate is 222.13 g/mol.
Where can I buy 1,3-Dimethylbutyl salicylate?
You can request a quote for 1,3-Dimethylbutyl salicylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Dimethylbutyl salicylate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dimethylbutyl salicylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.