2,2,4-Trimethyl-1,3-pentanediol diisobutyrate
TL;DR: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (CAS 6846-50-0) is a chemical compound with molecular formula C16H30O4 and molecular weight 286.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
Also Known As: Kodaflex txib, 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate, TXIB, Texanol Isobutyrate, 2,2,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate)
| Molecular Formula | C16H30O4 |
|---|---|
| Molecular Weight | 286.21 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 286.21442 |
| Heavy Atoms | 20 |
| Complexity | 329.0 |
| Melting Point | Freezing point: -70 °C |
| Boiling Point | 380 °C |
| Density | 0.94 at 25 °C |
| Flash Point | 121.1 °C (121 °C) (Open cup) |
| Vapor Pressure | 8.5x10(-3) mmHg |
Chemical Identifiers
| CAS Number | 6846-50-0 |
|---|---|
| SMILES | CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C |
| InChIKey | OMVSWZDEEGIJJI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (CAS 6846-50-0), with molecular formula C16H30O4 and molecular weight 286.21 g/mol. IUPAC: [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate.
Chemical Property Profile of 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate
Property Insights of 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate
The XLogP value of 4.7 indicates that 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate has 0 hydrogen bond donor(s) and 4 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 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate?
The CAS number of 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate is 6846-50-0.
What is the molecular formula of 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate?
The molecular formula of 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate is C16H30O4.
What is the molecular weight of 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate?
The molecular weight of 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate is 286.21 g/mol.
Where can I buy 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate?
You can request a quote for 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate?
Yes, KEHONG BIO provides custom synthesis services for 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.