苯丙酸异丁酯
TL;DR: 苯丙酸异丁酯 (CAS 28048-94-4) is a chemical compound with molecular formula C13H18O2 and molecular weight 206.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
苯丙酸异丁酯
2-methylpropyl 3-phenylpropanoate
Also Known As: Isobutyl 3-phenylpropionate, Isobutyl 3-phenylpropanoate, 2-methylpropyl 3-phenylpropanoate, Isobutyl-beta-phenylpropionate, Isobutyl 3-phenylpropanoate #
| Molecular Formula | C13H18O2 |
|---|---|
| Molecular Weight | 206.13 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 206.13068 |
| Heavy Atoms | 15 |
| Complexity | 181.0 |
Chemical Identifiers
| CAS Number | 28048-94-4 |
|---|---|
| SMILES | CC(C)COC(=O)CCC1=CC=CC=C1 |
| InChIKey | NIKMBMUTZWKICN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
苯丙酸异丁酯 (CAS 28048-94-4), with molecular formula C13H18O2 and molecular weight 206.13 g/mol. IUPAC: 2-methylpropyl 3-phenylpropanoate.
Chemical Property Profile of 苯丙酸异丁酯
Property Insights of 苯丙酸异丁酯
The XLogP value of 3.7 indicates that 苯丙酸异丁酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 苯丙酸异丁酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 苯丙酸异丁酯 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 苯丙酸异丁酯?
The CAS number of 苯丙酸异丁酯 is 28048-94-4.
What is the molecular formula of 苯丙酸异丁酯?
The molecular formula of 苯丙酸异丁酯 is C13H18O2.
What is the molecular weight of 苯丙酸异丁酯?
The molecular weight of 苯丙酸异丁酯 is 206.13 g/mol.
Where can I buy 苯丙酸异丁酯?
You can request a quote for 苯丙酸异丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 苯丙酸异丁酯?
Yes, KEHONG BIO provides custom synthesis services for 苯丙酸异丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.