1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate
TL;DR: 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate (CAS 69374-73-8) is a chemical compound with molecular formula C13H18O4 and molecular weight 238.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2-bis(hydroxymethyl)butyl benzoate
Also Known As: 2,2-bis(hydroxymethyl)butyl Benzoate, 2-ethyl-2-(hydroxymethyl)-propane-1,3-diol benzoate, 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate, RefChem:219645
| Molecular Formula | C13H18O4 |
|---|---|
| Molecular Weight | 238.12 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 66.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 238.12051 |
| Heavy Atoms | 17 |
| Complexity | 230.0 |
Chemical Identifiers
| CAS Number | 69374-73-8 |
|---|---|
| SMILES | CCC(CO)(CO)COC(=O)C1=CC=CC=C1 |
| InChIKey | LBPUBVQNVLPIIL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate (CAS 69374-73-8), with molecular formula C13H18O4 and molecular weight 238.12 g/mol. IUPAC: 2,2-bis(hydroxymethyl)butyl benzoate.
Chemical Property Profile of 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate
Property Insights of 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate. The TPSA of 66.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate. Following Lipinski's Rule of Five, 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate 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 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate?
The CAS number of 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate is 69374-73-8.
What is the molecular formula of 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate?
The molecular formula of 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate is C13H18O4.
What is the molecular weight of 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate?
The molecular weight of 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate is 238.12 g/mol.
Where can I buy 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate?
You can request a quote for 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1-benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.