Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester
TL;DR: Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester (CAS 78641-00-6) is a chemical compound with molecular formula C10H18O3 and molecular weight 186.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-acetyl-2,3-dimethylbutanoate
Also Known As: Ethyl 2-acetyl-2,3-dimethylbutanoate, Ethyl 2-acetyl-2,3-dimethylbutanoate #, 2-isopropyl-2-methyl-3-oxobuttersaeure-aethylester, Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester
| Molecular Formula | C10H18O3 |
|---|---|
| Molecular Weight | 186.13 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 186.1256 |
| Heavy Atoms | 13 |
| Complexity | 208.0 |
Chemical Identifiers
| CAS Number | 78641-00-6 |
|---|---|
| SMILES | CCOC(=O)C(C)(C(C)C)C(=O)C |
| InChIKey | JMGRTUBFLNHGKS-UHFFFAOYSA-N |
Product Overview
Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester (CAS 78641-00-6), with molecular formula C10H18O3 and molecular weight 186.13 g/mol. IUPAC: ethyl 2-acetyl-2,3-dimethylbutanoate.
Chemical Property Profile of Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester
Property Insights of Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester. With a topological polar surface area (TPSA) of 43.4 Ų, Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl 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, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester?
The CAS number of Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester is 78641-00-6.
What is the molecular formula of Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester?
The molecular formula of Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester is C10H18O3.
What is the molecular weight of Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester?
The molecular weight of Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester is 186.13 g/mol.
Where can I buy Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester?
You can request a quote for Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl 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, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.