2,2-Diethylbutanoic acid
TL;DR: 2,2-Diethylbutanoic acid (CAS 813-58-1) is a chemical compound with molecular formula C8H16O2 and molecular weight 144.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2-diethylbutanoic acid
Also Known As: 2,2-Diethylbutanoic acid, Triathylessigsaure, Butanoic acid,2,2-diethyl-, 2,2-DIETHYLBUTYRIC ACID, TRIETHYLACETIC ACID
| Molecular Formula | C8H16O2 |
|---|---|
| Molecular Weight | 144.12 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 144.11504 |
| Heavy Atoms | 10 |
| Complexity | 106.0 |
Chemical Identifiers
| CAS Number | 813-58-1 |
|---|---|
| SMILES | CCC(CC)(CC)C(=O)O |
| InChIKey | GHXNRYVDXNZXID-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,2-Diethylbutanoic acid (CAS 813-58-1), with molecular formula C8H16O2 and molecular weight 144.12 g/mol. IUPAC: 2,2-diethylbutanoic acid.
Chemical Property Profile of 2,2-Diethylbutanoic acid
Property Insights of 2,2-Diethylbutanoic acid
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,2-Diethylbutanoic acid. With a topological polar surface area (TPSA) of 37.3 Ų, 2,2-Diethylbutanoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,2-Diethylbutanoic acid has 1 hydrogen bond donor(s) and 2 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-Diethylbutanoic acid?
The CAS number of 2,2-Diethylbutanoic acid is 813-58-1.
What is the molecular formula of 2,2-Diethylbutanoic acid?
The molecular formula of 2,2-Diethylbutanoic acid is C8H16O2.
What is the molecular weight of 2,2-Diethylbutanoic acid?
The molecular weight of 2,2-Diethylbutanoic acid is 144.12 g/mol.
Where can I buy 2,2-Diethylbutanoic acid?
You can request a quote for 2,2-Diethylbutanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2-Diethylbutanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2,2-Diethylbutanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.