Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester
TL;DR: Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester (CAS 4447-69-2) is a chemical compound with molecular formula C12H22O3 and molecular weight 214.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 2,2,4-trimethyl-3-oxopentanoate
Also Known As: butyl 2,2,4-trimethyl-3-oxopentanoate, 2,2,4-trimethyl-3-oxo-valeric acid, butyl ester, Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester
| Molecular Formula | C12H22O3 |
|---|---|
| Molecular Weight | 214.16 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 214.15689 |
| Heavy Atoms | 15 |
| Complexity | 229.0 |
Chemical Identifiers
| CAS Number | 4447-69-2 |
|---|---|
| SMILES | CCCCOC(=O)C(C)(C)C(=O)C(C)C |
| InChIKey | IOCDAKOKYMMTRL-UHFFFAOYSA-N |
Product Overview
Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester (CAS 4447-69-2), with molecular formula C12H22O3 and molecular weight 214.16 g/mol. IUPAC: butyl 2,2,4-trimethyl-3-oxopentanoate.
Chemical Property Profile of Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester
Property Insights of Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester
The XLogP value of 3.2 indicates that Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.4 Ų, Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester has 0 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 Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester?
The CAS number of Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester is 4447-69-2.
What is the molecular formula of Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester?
The molecular formula of Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester is C12H22O3.
What is the molecular weight of Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester?
The molecular weight of Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester is 214.16 g/mol.
Where can I buy Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester?
You can request a quote for Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester?
Yes, KEHONG BIO provides custom synthesis services for Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.