Butanoic acid, 3-oxo-, 2-ethylhexyl ester
TL;DR: Butanoic acid, 3-oxo-, 2-ethylhexyl ester (CAS 6079-97-6) 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.
2-ethylhexyl 3-oxobutanoate
Also Known As: 2-ethylhexyl 3-oxobutanoate, 2-Ethylhexyl acetoacetate, 2-ethylhexylacetoacetate, Acetoacetic acid, 2-ethylhexyl ester, Butanoic acid, 2-ethylhexyl ester
| Molecular Formula | C12H22O3 |
|---|---|
| Molecular Weight | 214.16 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 9 |
| Exact Mass | 214.15689 |
| Heavy Atoms | 15 |
| Complexity | 199.0 |
Chemical Identifiers
| CAS Number | 6079-97-6 |
|---|---|
| SMILES | CCCCC(CC)COC(=O)CC(=O)C |
| InChIKey | QAUIAXORENGBSN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butanoic acid, 3-oxo-, 2-ethylhexyl ester (CAS 6079-97-6), with molecular formula C12H22O3 and molecular weight 214.16 g/mol. IUPAC: 2-ethylhexyl 3-oxobutanoate.
Chemical Property Profile of Butanoic acid, 3-oxo-, 2-ethylhexyl ester
Property Insights of Butanoic acid, 3-oxo-, 2-ethylhexyl ester
The XLogP value of 3.1 indicates that Butanoic acid, 3-oxo-, 2-ethylhexyl 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, Butanoic acid, 3-oxo-, 2-ethylhexyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 3-oxo-, 2-ethylhexyl 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 Butanoic acid, 3-oxo-, 2-ethylhexyl ester?
The CAS number of Butanoic acid, 3-oxo-, 2-ethylhexyl ester is 6079-97-6.
What is the molecular formula of Butanoic acid, 3-oxo-, 2-ethylhexyl ester?
The molecular formula of Butanoic acid, 3-oxo-, 2-ethylhexyl ester is C12H22O3.
What is the molecular weight of Butanoic acid, 3-oxo-, 2-ethylhexyl ester?
The molecular weight of Butanoic acid, 3-oxo-, 2-ethylhexyl ester is 214.16 g/mol.
Where can I buy Butanoic acid, 3-oxo-, 2-ethylhexyl ester?
You can request a quote for Butanoic acid, 3-oxo-, 2-ethylhexyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butanoic acid, 3-oxo-, 2-ethylhexyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 3-oxo-, 2-ethylhexyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.