3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate
TL;DR: 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate (CAS 21897-55-2) is a chemical compound with molecular formula C12H24O5 and molecular weight 248.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] heptanoate
Also Known As: Pentaerythrityl monoheptanoate, Pentaerythritol heptanoate, 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate, 3-hydroxy-2,2-bis propylheptanoate, PENTAERYTHRITOL, MONOHEPTANOATE
| Molecular Formula | C12H24O5 |
|---|---|
| Molecular Weight | 248.16 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 87.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 11 |
| Exact Mass | 248.16237 |
| Heavy Atoms | 17 |
| Complexity | 193.0 |
Chemical Identifiers
| CAS Number | 21897-55-2 |
|---|---|
| SMILES | CCCCCCC(=O)OCC(CO)(CO)CO |
| InChIKey | PBHMHFVAFKKQIA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate (CAS 21897-55-2), with molecular formula C12H24O5 and molecular weight 248.16 g/mol. IUPAC: [3-hydroxy-2,2-bis(hydroxymethyl)propyl] heptanoate.
Chemical Property Profile of 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate
Property Insights of 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate. The TPSA of 87.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate. Following Lipinski's Rule of Five, 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate has 3 hydrogen bond donor(s) and 5 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-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate?
The CAS number of 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate is 21897-55-2.
What is the molecular formula of 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate?
The molecular formula of 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate is C12H24O5.
What is the molecular weight of 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate?
The molecular weight of 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate is 248.16 g/mol.
Where can I buy 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate?
You can request a quote for 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.