3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate
TL;DR: 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate (CAS 22527-63-5) is a chemical compound with molecular formula C19H28O4 and molecular weight 320.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzoate
Also Known As: 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate, 3-Benzoyloxy-2,2,4-trimethylpentyl isobutyrate, 2,2,4-Trimethyl-1,3-pentanediol benzoate isobutyrate, 2,2,4-Trimethyl-1,3-pentanediol monobenzoate isobutyrate, Isobutyric acid, 3-hydroxy-2,2,4-trimethylpentyl ester benzoate
| Molecular Formula | C19H28O4 |
|---|---|
| Molecular Weight | 320.20 g/mol |
| LogP | 5.3 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 320.19876 |
| Heavy Atoms | 23 |
| Complexity | 392.0 |
Chemical Identifiers
| CAS Number | 22527-63-5 |
|---|---|
| SMILES | CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C1=CC=CC=C1 |
| InChIKey | FFSJSGNXYKUSCQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate (CAS 22527-63-5), with molecular formula C19H28O4 and molecular weight 320.20 g/mol. IUPAC: [2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzoate.
Chemical Property Profile of 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate
Property Insights of 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate
The XLogP value of 5.3 indicates that 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate?
The CAS number of 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate is 22527-63-5.
What is the molecular formula of 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate?
The molecular formula of 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate is C19H28O4.
What is the molecular weight of 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate?
The molecular weight of 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate is 320.20 g/mol.
Where can I buy 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate?
You can request a quote for 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.