1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate
TL;DR: 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate (CAS 85508-24-3) is a chemical compound with molecular formula C12H24O3 and molecular weight 216.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate
Also Known As: EINECS 287-449-8, 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate, (1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate, (1-hydroxy-2,2-dimethyl-hexan-3-yl) 2-methylpropanoate, 1-HYDROXY-2,2-DIMETHYLHEXAN-3-YL 2-METHYLPROPANOATE
| Molecular Formula | C12H24O3 |
|---|---|
| Molecular Weight | 216.17 g/mol |
| LogP | 2.3728 |
| Topological Polar Surface Area | 46.53 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 216.17255 |
| Heavy Atoms | 15 |
| Complexity | 197.04391 |
Chemical Identifiers
| CAS Number | 85508-24-3 |
|---|---|
| SMILES | CCCC(C(C)(C)CO)OC(=O)C(C)C |
Product Overview
1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate (CAS 85508-24-3), with molecular formula C12H24O3 and molecular weight 216.17 g/mol. IUPAC: (1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate.
Chemical Property Profile of 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate
Property Insights of 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate
The XLogP value of 2.3728 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate. With a topological polar surface area (TPSA) of 46.53 Ų, 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate has 1 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 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate?
The CAS number of 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate is 85508-24-3.
What is the molecular formula of 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate?
The molecular formula of 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate is C12H24O3.
What is the molecular weight of 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate?
The molecular weight of 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate is 216.17 g/mol.
Where can I buy 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate?
You can request a quote for 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for 1-(2-Hydroxy-1,1-dimethylethyl)butyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.