3-Hydroxybutyl benzoate
TL;DR: 3-Hydroxybutyl benzoate (CAS 59694-08-5) is a chemical compound with molecular formula C11H14O3 and molecular weight 194.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-hydroxybutyl benzoate
Also Known As: 3-Hydroxybutyl benzoate, 3-Hydroxybutyl benzoate #, 1,3-Butanediol 1-benzoate, Butane-1,3-diol 1-benzoate, Benzoic acid, 3-hydroxy-butyl ester
| Molecular Formula | C11H14O3 |
|---|---|
| Molecular Weight | 194.09 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 194.0943 |
| Heavy Atoms | 14 |
| Complexity | 173.0 |
Chemical Identifiers
| CAS Number | 59694-08-5 |
|---|---|
| SMILES | CC(CCOC(=O)C1=CC=CC=C1)O |
| InChIKey | ZLYDSUAKIPQLNA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Hydroxybutyl benzoate (CAS 59694-08-5), with molecular formula C11H14O3 and molecular weight 194.09 g/mol. IUPAC: 3-hydroxybutyl benzoate.
Chemical Property Profile of 3-Hydroxybutyl benzoate
Property Insights of 3-Hydroxybutyl benzoate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Hydroxybutyl benzoate. With a topological polar surface area (TPSA) of 46.5 Ų, 3-Hydroxybutyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Hydroxybutyl benzoate 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 3-Hydroxybutyl benzoate?
The CAS number of 3-Hydroxybutyl benzoate is 59694-08-5.
What is the molecular formula of 3-Hydroxybutyl benzoate?
The molecular formula of 3-Hydroxybutyl benzoate is C11H14O3.
What is the molecular weight of 3-Hydroxybutyl benzoate?
The molecular weight of 3-Hydroxybutyl benzoate is 194.09 g/mol.
Where can I buy 3-Hydroxybutyl benzoate?
You can request a quote for 3-Hydroxybutyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Hydroxybutyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Hydroxybutyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.