2,2-Bis(hydroxymethyl)butyl pentanoate
TL;DR: 2,2-Bis(hydroxymethyl)butyl pentanoate (CAS 80123-07-5) is a chemical compound with molecular formula C11H22O4 and molecular weight 218.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2-bis(hydroxymethyl)butyl pentanoate
Also Known As: trimethylolpropane valerate, 2,2-bis(hydroxymethyl)butyl pentanoate, Valeric acid 2,2-bis(hydroxymethyl)butyl ester, 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, C5-9 carboxylates, 2-ETHYL-3-HYDROXY-2-(HYDROXYMETHYL)PROPYL PENTANOATE
| Molecular Formula | C11H22O4 |
|---|---|
| Molecular Weight | 218.15 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 66.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 218.15181 |
| Heavy Atoms | 15 |
| Complexity | 175.0 |
Chemical Identifiers
| CAS Number | 80123-07-5 |
|---|---|
| SMILES | CCCCC(=O)OCC(CC)(CO)CO |
| InChIKey | VZKGNRBPGJPDCU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,2-Bis(hydroxymethyl)butyl pentanoate (CAS 80123-07-5), with molecular formula C11H22O4 and molecular weight 218.15 g/mol. IUPAC: 2,2-bis(hydroxymethyl)butyl pentanoate.
Chemical Property Profile of 2,2-Bis(hydroxymethyl)butyl pentanoate
Property Insights of 2,2-Bis(hydroxymethyl)butyl pentanoate
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,2-Bis(hydroxymethyl)butyl pentanoate. The TPSA of 66.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 2,2-Bis(hydroxymethyl)butyl pentanoate. Following Lipinski's Rule of Five, 2,2-Bis(hydroxymethyl)butyl pentanoate 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
Frequently Asked Questions
What is the CAS number of 2,2-Bis(hydroxymethyl)butyl pentanoate?
The CAS number of 2,2-Bis(hydroxymethyl)butyl pentanoate is 80123-07-5.
What is the molecular formula of 2,2-Bis(hydroxymethyl)butyl pentanoate?
The molecular formula of 2,2-Bis(hydroxymethyl)butyl pentanoate is C11H22O4.
What is the molecular weight of 2,2-Bis(hydroxymethyl)butyl pentanoate?
The molecular weight of 2,2-Bis(hydroxymethyl)butyl pentanoate is 218.15 g/mol.
Where can I buy 2,2-Bis(hydroxymethyl)butyl pentanoate?
You can request a quote for 2,2-Bis(hydroxymethyl)butyl pentanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2-Bis(hydroxymethyl)butyl pentanoate?
Yes, KEHONG BIO provides custom synthesis services for 2,2-Bis(hydroxymethyl)butyl pentanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.