1,1-Dimethyl-3-phenylpropyl isobutyrate
TL;DR: 1,1-Dimethyl-3-phenylpropyl isobutyrate (CAS 10031-71-7) is a chemical compound with molecular formula C15H22O2 and molecular weight 234.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-methyl-4-phenylbutan-2-yl) 2-methylpropanoate
Also Known As: Dmpec isobutyrate, papaya isobutyrate, Dmpec 2-methylpropanoate, 1,1-Dimethyl-3-phenylpropyl isobutyrate, FEMA No. 2736
| Molecular Formula | C15H22O2 |
|---|---|
| Molecular Weight | 234.16 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 234.16199 |
| Heavy Atoms | 17 |
| Complexity | 237.0 |
| Boiling Point | 250.00 °C. @ 760.00 mm Hg |
| Density | 0.949-0.959 |
| Solubility | Soluble in oils; Insoluble in water |
| Refractive Index | 1.475-1.485 |
Chemical Identifiers
| CAS Number | 10031-71-7 |
|---|---|
| SMILES | CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1 |
| InChIKey | WCEXWNUHYPYHDN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,1-Dimethyl-3-phenylpropyl isobutyrate (CAS 10031-71-7), with molecular formula C15H22O2 and molecular weight 234.16 g/mol. IUPAC: (2-methyl-4-phenylbutan-2-yl) 2-methylpropanoate.
Chemical Property Profile of 1,1-Dimethyl-3-phenylpropyl isobutyrate
Property Insights of 1,1-Dimethyl-3-phenylpropyl isobutyrate
The XLogP value of 4.1 indicates that 1,1-Dimethyl-3-phenylpropyl isobutyrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 1,1-Dimethyl-3-phenylpropyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1-Dimethyl-3-phenylpropyl isobutyrate has 0 hydrogen bond donor(s) and 2 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 1,1-Dimethyl-3-phenylpropyl isobutyrate?
The CAS number of 1,1-Dimethyl-3-phenylpropyl isobutyrate is 10031-71-7.
What is the molecular formula of 1,1-Dimethyl-3-phenylpropyl isobutyrate?
The molecular formula of 1,1-Dimethyl-3-phenylpropyl isobutyrate is C15H22O2.
What is the molecular weight of 1,1-Dimethyl-3-phenylpropyl isobutyrate?
The molecular weight of 1,1-Dimethyl-3-phenylpropyl isobutyrate is 234.16 g/mol.
Where can I buy 1,1-Dimethyl-3-phenylpropyl isobutyrate?
You can request a quote for 1,1-Dimethyl-3-phenylpropyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1-Dimethyl-3-phenylpropyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for 1,1-Dimethyl-3-phenylpropyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.